GENERAL INFO

Title: 000213731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O
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: -817.817109642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1520 4.6672 -1.8704 5.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0329 -79.2604 -107.6126 0.0003 -0.7426 -6.7127

JOB |

Energies

Energy Value Units
SCF Done: -817.817092329 Eh
Zero-point correction 0.248288 Eh
Thermal correction to Energy 0.264220 Eh
Thermal correction to Enthalpy 0.265164 Eh
Thermal correction to Gibbs Free Energy 0.203667 Eh
Sum of electronic and zero-point Energies -817.568804 Eh
Sum of electronic and thermal Energies -817.552872 Eh
Sum of electronic and thermal Enthalpies -817.551928 Eh
Sum of electronic and thermal Free Energies -817.613425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0476 4.8273 -1.4145 5.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8727 -78.9610 -108.7524 0.6870 -0.6702 -3.7636

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