GENERAL INFO

Title: 000233836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClO
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: -1000.74311388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7385 1.4556 2.4666 2.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5652 -91.0741 -87.9965 -0.9622 -10.1608 -2.9324

JOB |

Energies

Energy Value Units
SCF Done: -1000.74311840 Eh
Zero-point correction 0.236041 Eh
Thermal correction to Energy 0.250834 Eh
Thermal correction to Enthalpy 0.251778 Eh
Thermal correction to Gibbs Free Energy 0.193193 Eh
Sum of electronic and zero-point Energies -1000.507077 Eh
Sum of electronic and thermal Energies -1000.492284 Eh
Sum of electronic and thermal Enthalpies -1000.491340 Eh
Sum of electronic and thermal Free Energies -1000.549926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9000 -1.5200 -2.3723 2.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2332 -93.6526 -85.4421 6.2007 6.8520 -4.0513

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