GENERAL INFO

Title: 000225835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNO
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: -977.553958497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6436 -3.6658 1.3669 4.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8540 -79.9431 -86.2038 4.4326 -1.7341 -2.6997

JOB |

Energies

Energy Value Units
SCF Done: -977.553956020 Eh
Zero-point correction 0.198545 Eh
Thermal correction to Energy 0.211686 Eh
Thermal correction to Enthalpy 0.212630 Eh
Thermal correction to Gibbs Free Energy 0.157530 Eh
Sum of electronic and zero-point Energies -977.355411 Eh
Sum of electronic and thermal Energies -977.342270 Eh
Sum of electronic and thermal Enthalpies -977.341326 Eh
Sum of electronic and thermal Free Energies -977.396426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7410 3.8447 0.0355 4.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0229 -79.0016 -87.2083 -6.1809 -0.0721 -0.0237

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