GENERAL INFO

Title: 000181956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 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: -1008.33544170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3681 -5.1027 0.4740 6.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8330 -138.0323 -137.6824 9.6185 -6.9374 -1.1597

JOB |

Energies

Energy Value Units
SCF Done: -1008.33545480 Eh
Zero-point correction 0.293368 Eh
Thermal correction to Energy 0.311931 Eh
Thermal correction to Enthalpy 0.312875 Eh
Thermal correction to Gibbs Free Energy 0.244200 Eh
Sum of electronic and zero-point Energies -1008.042086 Eh
Sum of electronic and thermal Energies -1008.023524 Eh
Sum of electronic and thermal Enthalpies -1008.022579 Eh
Sum of electronic and thermal Free Energies -1008.091255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3950 -5.0946 -0.2702 6.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7852 -138.1108 -137.8587 -10.2169 -6.0787 1.3109

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