GENERAL INFO

Title: 000064012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 Cl 1 N 3 O 2
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: -1466.46603089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7995 -1.3125 1.8190 2.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0553 -132.3573 -145.8576 -8.0563 -12.7324 8.9142

JOB |

Energies

Energy Value Units
SCF Done: -1466.46601951 Eh
Zero-point correction 0.258343 Eh
Thermal correction to Energy 0.278024 Eh
Thermal correction to Enthalpy 0.278968 Eh
Thermal correction to Gibbs Free Energy 0.208706 Eh
Sum of electronic and zero-point Energies -1466.207677 Eh
Sum of electronic and thermal Energies -1466.187995 Eh
Sum of electronic and thermal Enthalpies -1466.187051 Eh
Sum of electronic and thermal Free Energies -1466.257313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8659 -1.1878 1.8376 2.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9917 -130.9451 -147.5746 -8.5453 -12.6234 7.3254

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