GENERAL INFO

Title: Bromopropylate_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352365
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: -6031.70797959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1653 2.8969 -1.8654 3.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0676 -149.6151 -151.6966 -4.3571 -1.7933 -9.4311

JOB |

Energies

Energy Value Units
SCF Done: -6031.70797959 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 0.236240 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 -6031.394022 Eh
Sum of electronic and thermal Free Energies -6031.471740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1653 2.8969 -1.8654 3.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0676 -149.6151 -151.6966 -4.3571 -1.7932 -9.4311

JOB |

Energies

Energy Value Units
SCF Done: -6031.70797959 Eh

Energy Value Units
HF -6031.7079796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1653 2.8969 -1.8654 3.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0675 -149.6151 -151.6966 -4.3571 -1.7933 -9.4311

JOB |

Energies

Energy Value Units
SCF Done: -6031.70797959 Eh

Energy Value Units
HF -6031.7079796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1653 2.8969 -1.8654 3.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0675 -149.6151 -151.6966 -4.3571 -1.7933 -9.4311

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6031.77489844 Eh

Energy Value Units
HF -6031.7748984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1995 2.8257 -1.7960 3.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1882 -149.6058 -151.4301 -4.2348 -1.6810 -9.4356

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