GENERAL INFO

Title: 000266761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165661
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: -977.557810230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0832 1.0697 1.6839 1.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4132 -85.6519 -89.1367 -2.0033 -0.9494 0.9548

JOB |

Energies

Energy Value Units
SCF Done: -977.557785261 Eh
Zero-point correction 0.199590 Eh
Thermal correction to Energy 0.212443 Eh
Thermal correction to Enthalpy 0.213388 Eh
Thermal correction to Gibbs Free Energy 0.158637 Eh
Sum of electronic and zero-point Energies -977.358195 Eh
Sum of electronic and thermal Energies -977.345342 Eh
Sum of electronic and thermal Enthalpies -977.344398 Eh
Sum of electronic and thermal Free Energies -977.399148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1331 0.8583 1.7983 1.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9884 -85.6681 -87.2614 -3.8061 0.9373 0.8812

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