GENERAL INFO

Title: 000225036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12BrClO3
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: -972.341193060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4284 0.1322 -0.8131 2.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3509 -86.0493 -90.4468 2.0166 10.6264 2.0053

JOB |

Energies

Energy Value Units
SCF Done: -972.341152845 Eh
Zero-point correction 0.184833 Eh
Thermal correction to Energy 0.199556 Eh
Thermal correction to Enthalpy 0.200500 Eh
Thermal correction to Gibbs Free Energy 0.138627 Eh
Sum of electronic and zero-point Energies -972.156319 Eh
Sum of electronic and thermal Energies -972.141597 Eh
Sum of electronic and thermal Enthalpies -972.140653 Eh
Sum of electronic and thermal Free Energies -972.202526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5398 -0.1799 0.3078 2.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3412 -87.8803 -85.2176 0.1176 -8.3389 1.1514

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