GENERAL INFO

Title: 000007157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Cl 1 N 1 O 1
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: -901.361718840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2899 -3.2952 2.0966 5.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3898 -74.5563 -72.7681 -5.1607 3.3532 4.4077

JOB |

Energies

Energy Value Units
SCF Done: -901.361728252 Eh
Zero-point correction 0.184240 Eh
Thermal correction to Energy 0.197143 Eh
Thermal correction to Enthalpy 0.198087 Eh
Thermal correction to Gibbs Free Energy 0.142464 Eh
Sum of electronic and zero-point Energies -901.177488 Eh
Sum of electronic and thermal Energies -901.164586 Eh
Sum of electronic and thermal Enthalpies -901.163641 Eh
Sum of electronic and thermal Free Energies -901.219265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3782 3.2591 1.9663 5.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9583 -74.8375 -72.4643 -3.8136 -2.5176 -4.3457

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