GENERAL INFO

Title: 000137371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 4 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: -1063.54493337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6654 0.1074 -0.0170 4.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6678 -143.2931 -141.9000 -1.7530 1.3082 -9.4260

JOB |

Energies

Energy Value Units
SCF Done: -1063.54496052 Eh
Zero-point correction 0.304810 Eh
Thermal correction to Energy 0.326206 Eh
Thermal correction to Enthalpy 0.327151 Eh
Thermal correction to Gibbs Free Energy 0.251925 Eh
Sum of electronic and zero-point Energies -1063.240151 Eh
Sum of electronic and thermal Energies -1063.218754 Eh
Sum of electronic and thermal Enthalpies -1063.217810 Eh
Sum of electronic and thermal Free Energies -1063.293036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6668 0.0436 0.0315 4.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9905 -140.0275 -145.0986 3.3343 0.1330 9.1076

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