GENERAL INFO

Title: 000269163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClN
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: -1053.44310105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7132 4.2905 -0.0002 4.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1140 -95.2985 -104.4357 -10.0039 -0.0005 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1053.44319061 Eh
Zero-point correction 0.196960 Eh
Thermal correction to Energy 0.209423 Eh
Thermal correction to Enthalpy 0.210367 Eh
Thermal correction to Gibbs Free Energy 0.158095 Eh
Sum of electronic and zero-point Energies -1053.246230 Eh
Sum of electronic and thermal Energies -1053.233768 Eh
Sum of electronic and thermal Enthalpies -1053.232824 Eh
Sum of electronic and thermal Free Energies -1053.285096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4283 4.1082 -0.0002 4.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7941 -90.4234 -104.4378 -9.5579 -0.0006 0.0007

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