GENERAL INFO

Title: 000233183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15BrO4
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: -817.590671142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5367 -1.1501 0.4493 1.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1601 -116.5192 -118.0170 6.3701 2.4533 1.8116

JOB |

Energies

Energy Value Units
SCF Done: -817.590630309 Eh
Zero-point correction 0.255953 Eh
Thermal correction to Energy 0.272346 Eh
Thermal correction to Enthalpy 0.273290 Eh
Thermal correction to Gibbs Free Energy 0.210743 Eh
Sum of electronic and zero-point Energies -817.334677 Eh
Sum of electronic and thermal Energies -817.318285 Eh
Sum of electronic and thermal Enthalpies -817.317340 Eh
Sum of electronic and thermal Free Energies -817.379887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5862 -1.0811 0.4490 1.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8780 -114.7397 -117.9577 6.7437 2.5892 1.7554

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