GENERAL INFO

Title: 000227866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15BrO2
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: -629.311393329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8504 0.0433 1.3323 2.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3566 -102.3065 -103.1283 -3.6133 -6.6503 -3.6464

JOB |

Energies

Energy Value Units
SCF Done: -629.311392327 Eh
Zero-point correction 0.241494 Eh
Thermal correction to Energy 0.257424 Eh
Thermal correction to Enthalpy 0.258368 Eh
Thermal correction to Gibbs Free Energy 0.192753 Eh
Sum of electronic and zero-point Energies -629.069898 Eh
Sum of electronic and thermal Energies -629.053968 Eh
Sum of electronic and thermal Enthalpies -629.053024 Eh
Sum of electronic and thermal Free Energies -629.118639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0461 0.2463 0.9784 2.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2756 -102.1290 -98.6923 -8.5266 -5.2672 -0.3163

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