GENERAL INFO

Title: 000219204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNO2
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: -1052.70567093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5136 -0.7356 -1.5192 1.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9189 -86.2113 -94.0218 9.4631 -7.2768 3.8621

JOB |

Energies

Energy Value Units
SCF Done: -1052.70566865 Eh
Zero-point correction 0.203790 Eh
Thermal correction to Energy 0.217708 Eh
Thermal correction to Enthalpy 0.218652 Eh
Thermal correction to Gibbs Free Energy 0.160624 Eh
Sum of electronic and zero-point Energies -1052.501879 Eh
Sum of electronic and thermal Energies -1052.487961 Eh
Sum of electronic and thermal Enthalpies -1052.487016 Eh
Sum of electronic and thermal Free Energies -1052.545044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6494 0.7442 1.4618 1.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1093 -86.0759 -91.7845 -10.2040 7.5019 2.7428

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