GENERAL INFO

Title: 000275613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClNO
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: -938.304423321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2552 -0.1772 2.6724 2.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0951 -76.5091 -76.2484 -5.3468 5.8941 -2.5262

JOB |

Energies

Energy Value Units
SCF Done: -938.304420319 Eh
Zero-point correction 0.171886 Eh
Thermal correction to Energy 0.182463 Eh
Thermal correction to Enthalpy 0.183408 Eh
Thermal correction to Gibbs Free Energy 0.134334 Eh
Sum of electronic and zero-point Energies -938.132535 Eh
Sum of electronic and thermal Energies -938.121957 Eh
Sum of electronic and thermal Enthalpies -938.121013 Eh
Sum of electronic and thermal Free Energies -938.170086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6098 -0.2428 2.6092 2.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4032 -76.8762 -77.4893 -5.2259 -4.7201 2.4912

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