GENERAL INFO

Title: 000052065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 5 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: -1193.63987437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0231 -3.7012 -2.1345 13.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4584 -150.2283 -158.4505 13.0655 11.3392 -0.1913

JOB |

Energies

Energy Value Units
SCF Done: -1193.63990297 Eh
Zero-point correction 0.305300 Eh
Thermal correction to Energy 0.331102 Eh
Thermal correction to Enthalpy 0.332046 Eh
Thermal correction to Gibbs Free Energy 0.246295 Eh
Sum of electronic and zero-point Energies -1193.334603 Eh
Sum of electronic and thermal Energies -1193.308801 Eh
Sum of electronic and thermal Enthalpies -1193.307857 Eh
Sum of electronic and thermal Free Energies -1193.393608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8443 -4.7721 0.3283 13.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4402 -153.3210 -156.8459 -20.4083 4.0541 3.0427

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