GENERAL INFO

Title: 000076934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Br 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -320.072735507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7842 -0.8477 0.0095 2.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6254 -55.8096 -49.8839 2.7361 0.0151 -0.0325

JOB |

Energies

Energy Value Units
SCF Done: -320.072716072 Eh
Zero-point correction 0.105999 Eh
Thermal correction to Energy 0.113971 Eh
Thermal correction to Enthalpy 0.114916 Eh
Thermal correction to Gibbs Free Energy 0.071241 Eh
Sum of electronic and zero-point Energies -319.966717 Eh
Sum of electronic and thermal Energies -319.958745 Eh
Sum of electronic and thermal Enthalpies -319.957800 Eh
Sum of electronic and thermal Free Energies -320.001475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7390 -0.9843 0.0060 2.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4395 -55.6814 -49.8838 3.8799 -0.0067 0.0233

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