GENERAL INFO

Title: 000292225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N2O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -951.851421984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0995 -1.2527 1.3380 2.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6720 -110.3039 -132.9899 -9.3876 1.4626 5.8880

JOB |

Energies

Energy Value Units
SCF Done: -951.851424527 Eh
Zero-point correction 0.253537 Eh
Thermal correction to Energy 0.270553 Eh
Thermal correction to Enthalpy 0.271498 Eh
Thermal correction to Gibbs Free Energy 0.208045 Eh
Sum of electronic and zero-point Energies -951.597888 Eh
Sum of electronic and thermal Energies -951.580871 Eh
Sum of electronic and thermal Enthalpies -951.579927 Eh
Sum of electronic and thermal Free Energies -951.643380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8105 -1.5321 1.2514 2.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3344 -114.4102 -132.6075 -5.8677 2.1962 5.7974

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