GENERAL INFO

Title: Bromopropylate_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352364
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H16Br2O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -6031.70797958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1651 2.8970 -1.8650 3.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0691 -149.6159 -151.6939 -4.3545 -1.7944 -9.4356

JOB |

Energies

Energy Value Units
SCF Done: -6031.70797958 Eh
Zero-point correction 0.291481 Eh
Thermal correction to Energy 0.313013 Eh
Thermal correction to Enthalpy 0.313957 Eh
Thermal correction to Gibbs Free Energy 0.236243 Eh
Sum of electronic and zero-point Energies -6031.416498 Eh
Sum of electronic and thermal Energies -6031.394967 Eh
Sum of electronic and thermal Enthalpies -6031.394023 Eh
Sum of electronic and thermal Free Energies -6031.471736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1651 2.8970 -1.8650 3.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0690 -149.6159 -151.6939 -4.3545 -1.7944 -9.4356

JOB |

Energies

Energy Value Units
SCF Done: -6031.70797958 Eh

Energy Value Units
HF -6031.7079796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1651 2.8970 -1.8650 3.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0691 -149.6159 -151.6939 -4.3545 -1.7944 -9.4356

JOB |

Energies

Energy Value Units
SCF Done: -6031.70797958 Eh

Energy Value Units
HF -6031.7079796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1651 2.8970 -1.8650 3.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0691 -149.6159 -151.6939 -4.3545 -1.7944 -9.4356

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -6031.77489828 Eh

Energy Value Units
HF -6031.7748983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1993 2.8258 -1.7957 3.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1895 -149.6066 -151.4275 -4.2325 -1.6821 -9.4398

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