GENERAL INFO

Title: 000271215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O2
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: -837.743519693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1079 0.9166 0.0000 3.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7087 -107.6796 -114.8163 -35.0685 -0.0307 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -837.743515406 Eh
Zero-point correction 0.237756 Eh
Thermal correction to Energy 0.252431 Eh
Thermal correction to Enthalpy 0.253375 Eh
Thermal correction to Gibbs Free Energy 0.195590 Eh
Sum of electronic and zero-point Energies -837.505759 Eh
Sum of electronic and thermal Energies -837.491084 Eh
Sum of electronic and thermal Enthalpies -837.490140 Eh
Sum of electronic and thermal Free Energies -837.547925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1121 0.9022 0.0002 3.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1970 -108.0393 -114.8161 34.8571 0.0006 0.0001

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