GENERAL INFO

Title: 000150469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -892.938735249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8060 0.7658 2.0809 4.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2460 -100.7832 -116.3483 5.4065 -4.2877 1.7197

JOB |

Energies

Energy Value Units
SCF Done: -892.938741300 Eh
Zero-point correction 0.252588 Eh
Thermal correction to Energy 0.269734 Eh
Thermal correction to Enthalpy 0.270678 Eh
Thermal correction to Gibbs Free Energy 0.203718 Eh
Sum of electronic and zero-point Energies -892.686153 Eh
Sum of electronic and thermal Energies -892.669007 Eh
Sum of electronic and thermal Enthalpies -892.668063 Eh
Sum of electronic and thermal Free Energies -892.735023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8284 -0.9672 1.9517 4.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7616 -103.2108 -116.2157 5.7806 1.3304 -4.2749

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