GENERAL INFO

Title: 000237611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13BrO4
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: -778.429626128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6047 1.6750 0.3022 3.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6626 -106.5255 -113.9727 -9.4806 -0.4632 2.3875

JOB |

Energies

Energy Value Units
SCF Done: -778.429600149 Eh
Zero-point correction 0.225669 Eh
Thermal correction to Energy 0.243350 Eh
Thermal correction to Enthalpy 0.244294 Eh
Thermal correction to Gibbs Free Energy 0.177554 Eh
Sum of electronic and zero-point Energies -778.203931 Eh
Sum of electronic and thermal Energies -778.186250 Eh
Sum of electronic and thermal Enthalpies -778.185306 Eh
Sum of electronic and thermal Free Energies -778.252046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2545 2.1246 -0.2861 3.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0728 -103.4853 -114.4627 11.3266 -0.1658 -2.0073

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