GENERAL INFO

Title: 000269158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClNO2
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: -1128.76068801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6643 -0.3994 0.3926 4.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5681 -96.0545 -102.9933 3.3952 -0.3600 -0.1707

JOB |

Energies

Energy Value Units
SCF Done: -1128.76073759 Eh
Zero-point correction 0.213115 Eh
Thermal correction to Energy 0.227599 Eh
Thermal correction to Enthalpy 0.228544 Eh
Thermal correction to Gibbs Free Energy 0.171978 Eh
Sum of electronic and zero-point Energies -1128.547622 Eh
Sum of electronic and thermal Energies -1128.533138 Eh
Sum of electronic and thermal Enthalpies -1128.532194 Eh
Sum of electronic and thermal Free Energies -1128.588759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6565 -0.6210 0.0184 4.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3347 -95.7227 -102.9543 -3.8077 -0.0293 0.0411

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