GENERAL INFO

Title: 000283116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180448
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: -1129.79506307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5445 -6.7671 -0.0021 6.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2901 -102.2706 -108.8083 12.8489 0.0021 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1129.79510389 Eh
Zero-point correction 0.223200 Eh
Thermal correction to Energy 0.237170 Eh
Thermal correction to Enthalpy 0.238115 Eh
Thermal correction to Gibbs Free Energy 0.181684 Eh
Sum of electronic and zero-point Energies -1129.571904 Eh
Sum of electronic and thermal Energies -1129.557933 Eh
Sum of electronic and thermal Enthalpies -1129.556989 Eh
Sum of electronic and thermal Free Energies -1129.613420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0279 -6.7898 -0.0001 6.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1682 -101.2280 -108.8090 -11.8833 -0.0003 -0.0001

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