GENERAL INFO

Title: 000291810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181595
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: -817.775935027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7909 0.4368 0.1901 1.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8565 -109.6221 -115.7521 -2.0102 -1.1689 -7.7177

JOB |

Energies

Energy Value Units
SCF Done: -817.775927501 Eh
Zero-point correction 0.245257 Eh
Thermal correction to Energy 0.261529 Eh
Thermal correction to Enthalpy 0.262474 Eh
Thermal correction to Gibbs Free Energy 0.200283 Eh
Sum of electronic and zero-point Energies -817.530671 Eh
Sum of electronic and thermal Energies -817.514398 Eh
Sum of electronic and thermal Enthalpies -817.513454 Eh
Sum of electronic and thermal Free Energies -817.575645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7789 -0.4865 0.1819 1.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7109 -109.7943 -115.4500 -2.8560 1.4023 7.7816

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