GENERAL INFO

Title: 000262050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClN3O
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: -1353.26527380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2307 6.0976 -2.6446 7.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6247 -138.9967 -129.5131 8.9888 -9.3889 -1.6568

JOB |

Energies

Energy Value Units
SCF Done: -1353.26531053 Eh
Zero-point correction 0.248551 Eh
Thermal correction to Energy 0.267121 Eh
Thermal correction to Enthalpy 0.268065 Eh
Thermal correction to Gibbs Free Energy 0.200182 Eh
Sum of electronic and zero-point Energies -1353.016759 Eh
Sum of electronic and thermal Energies -1352.998189 Eh
Sum of electronic and thermal Enthalpies -1352.997245 Eh
Sum of electronic and thermal Free Energies -1353.065129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9433 5.2097 3.6528 7.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7234 -136.8443 -128.4022 -6.4526 -10.3615 1.1650

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