GENERAL INFO

Title: 000236770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H12ClNO
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: -1396.17910871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6263 -0.9726 0.0000 2.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9489 -125.0310 -152.3240 -0.1926 -0.0006 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1396.17910110 Eh
Zero-point correction 0.265598 Eh
Thermal correction to Energy 0.283164 Eh
Thermal correction to Enthalpy 0.284108 Eh
Thermal correction to Gibbs Free Energy 0.219021 Eh
Sum of electronic and zero-point Energies -1395.913503 Eh
Sum of electronic and thermal Energies -1395.895937 Eh
Sum of electronic and thermal Enthalpies -1395.894993 Eh
Sum of electronic and thermal Free Energies -1395.960080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6403 0.9340 0.0000 2.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5399 -125.0718 -152.3241 0.7612 0.0005 0.0012

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