GENERAL INFO

Title: 000226653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClN
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: -1054.63147707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1487 -0.8766 -0.0484 1.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1809 -100.7937 -104.7534 -0.1835 0.9558 -7.5478

JOB |

Energies

Energy Value Units
SCF Done: -1054.63148438 Eh
Zero-point correction 0.221129 Eh
Thermal correction to Energy 0.233885 Eh
Thermal correction to Enthalpy 0.234829 Eh
Thermal correction to Gibbs Free Energy 0.181169 Eh
Sum of electronic and zero-point Energies -1054.410355 Eh
Sum of electronic and thermal Energies -1054.397600 Eh
Sum of electronic and thermal Enthalpies -1054.396656 Eh
Sum of electronic and thermal Free Energies -1054.450315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3065 -0.6186 -0.0056 1.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5462 -100.6032 -103.9169 -2.1239 2.5725 7.2977

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