GENERAL INFO

Title: 000089258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Br 1 O 1
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: -475.646117861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2934 -3.1563 0.2728 3.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3392 -74.6760 -81.7134 8.0077 -0.1003 0.0126

JOB |

Energies

Energy Value Units
SCF Done: -475.646066386 Eh
Zero-point correction 0.182273 Eh
Thermal correction to Energy 0.192916 Eh
Thermal correction to Enthalpy 0.193860 Eh
Thermal correction to Gibbs Free Energy 0.143730 Eh
Sum of electronic and zero-point Energies -475.463793 Eh
Sum of electronic and thermal Energies -475.453150 Eh
Sum of electronic and thermal Enthalpies -475.452206 Eh
Sum of electronic and thermal Free Energies -475.502336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4768 3.0154 0.2593 3.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3881 -73.5417 -81.7067 3.6616 -0.2610 0.0436

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