GENERAL INFO

Title: 000234267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15BrO
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: -554.148711788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0233 -1.8024 0.1304 4.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5688 -91.4016 -95.7398 8.1495 1.3573 1.6455

JOB |

Energies

Energy Value Units
SCF Done: -554.148674950 Eh
Zero-point correction 0.240188 Eh
Thermal correction to Energy 0.253331 Eh
Thermal correction to Enthalpy 0.254275 Eh
Thermal correction to Gibbs Free Energy 0.199573 Eh
Sum of electronic and zero-point Energies -553.908487 Eh
Sum of electronic and thermal Energies -553.895344 Eh
Sum of electronic and thermal Enthalpies -553.894400 Eh
Sum of electronic and thermal Free Energies -553.949102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2708 1.1001 0.0470 4.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2786 -88.5210 -95.5417 -5.0040 -1.6270 2.1178

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