GENERAL INFO

Title: 000271054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N4O2
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: -1063.52641968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5698 -3.9568 0.3845 4.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7596 -133.4832 -143.8043 14.4118 -19.2068 5.9045

JOB |

Energies

Energy Value Units
SCF Done: -1063.52641412 Eh
Zero-point correction 0.303299 Eh
Thermal correction to Energy 0.324851 Eh
Thermal correction to Enthalpy 0.325795 Eh
Thermal correction to Gibbs Free Energy 0.249271 Eh
Sum of electronic and zero-point Energies -1063.223115 Eh
Sum of electronic and thermal Energies -1063.201563 Eh
Sum of electronic and thermal Enthalpies -1063.200619 Eh
Sum of electronic and thermal Free Energies -1063.277143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6022 3.6541 -1.5532 4.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4883 -132.3132 -143.6860 -7.8054 23.4118 1.9496

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