GENERAL INFO

Title: 000291828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13BrO2
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: -628.075054047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9489 -1.3970 -0.0306 3.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8946 -84.4662 -101.0585 20.5434 -1.1070 -0.2343

JOB |

Energies

Energy Value Units
SCF Done: -628.075046032 Eh
Zero-point correction 0.216843 Eh
Thermal correction to Energy 0.232970 Eh
Thermal correction to Enthalpy 0.233914 Eh
Thermal correction to Gibbs Free Energy 0.170687 Eh
Sum of electronic and zero-point Energies -627.858203 Eh
Sum of electronic and thermal Energies -627.842076 Eh
Sum of electronic and thermal Enthalpies -627.841132 Eh
Sum of electronic and thermal Free Energies -627.904359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6437 2.8193 0.0029 3.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4360 -70.2579 -101.0350 3.4921 0.0059 0.0006

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