GENERAL INFO

Title: 000222449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129900
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: -977.551799950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0840 0.3986 -1.8718 2.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3003 -86.3109 -82.4232 -3.2775 1.1335 7.4810

JOB |

Energies

Energy Value Units
SCF Done: -977.551765862 Eh
Zero-point correction 0.199489 Eh
Thermal correction to Energy 0.211483 Eh
Thermal correction to Enthalpy 0.212427 Eh
Thermal correction to Gibbs Free Energy 0.159667 Eh
Sum of electronic and zero-point Energies -977.352277 Eh
Sum of electronic and thermal Energies -977.340283 Eh
Sum of electronic and thermal Enthalpies -977.339339 Eh
Sum of electronic and thermal Free Energies -977.392099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1063 1.2819 -1.4039 2.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1870 -77.0342 -92.3234 -0.6512 -3.6898 0.6393

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