GENERAL INFO

Title: 000064042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 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: -1007.08737730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5615 -0.6343 1.8396 2.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2405 -122.5778 -134.8046 -3.1644 -12.4764 7.7126

JOB |

Energies

Energy Value Units
SCF Done: -1007.08735501 Eh
Zero-point correction 0.268201 Eh
Thermal correction to Energy 0.286529 Eh
Thermal correction to Enthalpy 0.287473 Eh
Thermal correction to Gibbs Free Energy 0.220736 Eh
Sum of electronic and zero-point Energies -1006.819154 Eh
Sum of electronic and thermal Energies -1006.800826 Eh
Sum of electronic and thermal Enthalpies -1006.799882 Eh
Sum of electronic and thermal Free Energies -1006.866619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5229 0.4805 -1.8970 2.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7637 -122.0912 -136.4058 3.2993 11.5279 5.7166

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