GENERAL INFO

Title: 000146506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1006.19780757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3683 5.7055 0.0079 5.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0464 -73.0542 -123.5807 -8.1192 -0.0131 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1006.19779752 Eh
Zero-point correction 0.259559 Eh
Thermal correction to Energy 0.276132 Eh
Thermal correction to Enthalpy 0.277076 Eh
Thermal correction to Gibbs Free Energy 0.214543 Eh
Sum of electronic and zero-point Energies -1005.938239 Eh
Sum of electronic and thermal Energies -1005.921665 Eh
Sum of electronic and thermal Enthalpies -1005.920721 Eh
Sum of electronic and thermal Free Energies -1005.983254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1329 -5.6593 0.0059 5.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8231 -73.5099 -123.5803 -8.3249 0.0147 0.0143

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