GENERAL INFO

Title: 000132644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 4 O 1
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: -988.446431164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5450 -0.4883 -1.0278 4.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3422 -140.9533 -135.3610 0.1008 1.0992 4.4211

JOB |

Energies

Energy Value Units
SCF Done: -988.446431991 Eh
Zero-point correction 0.304494 Eh
Thermal correction to Energy 0.323858 Eh
Thermal correction to Enthalpy 0.324803 Eh
Thermal correction to Gibbs Free Energy 0.255550 Eh
Sum of electronic and zero-point Energies -988.141938 Eh
Sum of electronic and thermal Energies -988.122574 Eh
Sum of electronic and thermal Enthalpies -988.121629 Eh
Sum of electronic and thermal Free Energies -988.190882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5257 -0.6001 1.0530 4.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5231 -140.7804 -135.5045 0.6170 1.0721 -4.5094

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