GENERAL INFO

Title: 000277771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClNO
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: -1056.05874235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0226 2.1863 0.1996 2.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1183 -92.5197 -102.6649 -7.6642 -9.7498 -4.0995

JOB |

Energies

Energy Value Units
SCF Done: -1056.05878417 Eh
Zero-point correction 0.253709 Eh
Thermal correction to Energy 0.269568 Eh
Thermal correction to Enthalpy 0.270513 Eh
Thermal correction to Gibbs Free Energy 0.209342 Eh
Sum of electronic and zero-point Energies -1055.805075 Eh
Sum of electronic and thermal Energies -1055.789216 Eh
Sum of electronic and thermal Enthalpies -1055.788272 Eh
Sum of electronic and thermal Free Energies -1055.849442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3994 -0.7082 -2.0394 2.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3272 -99.0497 -101.4299 -2.0473 5.5493 8.5803

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