GENERAL INFO

Title: Bromopropylate_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352366
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: -6031.70785497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2534 2.8020 -2.1591 3.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5522 -146.9600 -155.6006 3.5238 -1.6897 -7.1396

JOB |

Energies

Energy Value Units
SCF Done: -6031.70785497 Eh
Zero-point correction 0.291343 Eh
Thermal correction to Energy 0.312877 Eh
Thermal correction to Enthalpy 0.313822 Eh
Thermal correction to Gibbs Free Energy 0.235880 Eh
Sum of electronic and zero-point Energies -6031.416512 Eh
Sum of electronic and thermal Energies -6031.394978 Eh
Sum of electronic and thermal Enthalpies -6031.394033 Eh
Sum of electronic and thermal Free Energies -6031.471975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2534 2.8020 -2.1591 3.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5522 -146.9600 -155.6006 3.5238 -1.6897 -7.1396

JOB |

Energies

Energy Value Units
SCF Done: -6031.70785497 Eh

Energy Value Units
HF -6031.707855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2534 2.8020 -2.1591 3.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5522 -146.9600 -155.6006 3.5238 -1.6897 -7.1396

JOB |

Energies

Energy Value Units
SCF Done: -6031.70785497 Eh

Energy Value Units
HF -6031.707855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2534 2.8020 -2.1591 3.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5522 -146.9600 -155.6006 3.5238 -1.6897 -7.1396

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6031.77499963 Eh

Energy Value Units
HF -6031.7749996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2003 2.7283 -2.0803 3.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7407 -147.0452 -155.1364 3.3489 -1.5635 -7.2616

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