GENERAL INFO

Title: 000283099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO
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: -1129.79547475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1563 -6.5562 0.0053 6.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3711 -102.5756 -108.8080 -7.7129 0.0262 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1129.79546065 Eh
Zero-point correction 0.223125 Eh
Thermal correction to Energy 0.237110 Eh
Thermal correction to Enthalpy 0.238054 Eh
Thermal correction to Gibbs Free Energy 0.181481 Eh
Sum of electronic and zero-point Energies -1129.572336 Eh
Sum of electronic and thermal Energies -1129.558351 Eh
Sum of electronic and thermal Enthalpies -1129.557407 Eh
Sum of electronic and thermal Free Energies -1129.613980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1052 6.3155 0.0053 6.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5102 -102.7202 -108.8070 -8.4138 -0.0263 -0.0057

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