GENERAL INFO

Title: 000224060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14ClN
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: -1284.14399174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0976 0.4274 -1.0594 2.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5022 -124.4859 -132.1705 5.4039 -5.1701 -10.8605

JOB |

Energies

Energy Value Units
SCF Done: -1284.14395911 Eh
Zero-point correction 0.275209 Eh
Thermal correction to Energy 0.292562 Eh
Thermal correction to Enthalpy 0.293506 Eh
Thermal correction to Gibbs Free Energy 0.228042 Eh
Sum of electronic and zero-point Energies -1283.868750 Eh
Sum of electronic and thermal Energies -1283.851397 Eh
Sum of electronic and thermal Enthalpies -1283.850453 Eh
Sum of electronic and thermal Free Energies -1283.915917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1052 0.9261 0.6457 2.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3755 -116.6951 -139.8440 -6.6644 -1.1414 0.9662

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