GENERAL INFO

Title: 000283115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180451
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: -1129.72741600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6197 -2.7392 0.0785 2.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9972 -98.4494 -109.0459 -1.7970 0.5668 -0.1540

JOB |

Energies

Energy Value Units
SCF Done: -1129.72739984 Eh
Zero-point correction 0.221894 Eh
Thermal correction to Energy 0.236583 Eh
Thermal correction to Enthalpy 0.237527 Eh
Thermal correction to Gibbs Free Energy 0.179887 Eh
Sum of electronic and zero-point Energies -1129.505506 Eh
Sum of electronic and thermal Energies -1129.490817 Eh
Sum of electronic and thermal Enthalpies -1129.489872 Eh
Sum of electronic and thermal Free Energies -1129.547513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9997 -2.6260 0.0116 2.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5566 -96.6556 -109.0611 -1.9948 0.0130 0.0195

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