GENERAL INFO

Title: 000063808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 22 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: -1410.68510549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4589 -1.4606 3.3586 4.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8215 -182.2501 -192.4855 12.4840 -2.1023 5.6107

JOB |

Energies

Energy Value Units
SCF Done: -1410.68502267 Eh
Zero-point correction 0.436734 Eh
Thermal correction to Energy 0.463353 Eh
Thermal correction to Enthalpy 0.464297 Eh
Thermal correction to Gibbs Free Energy 0.376829 Eh
Sum of electronic and zero-point Energies -1410.248289 Eh
Sum of electronic and thermal Energies -1410.221670 Eh
Sum of electronic and thermal Enthalpies -1410.220726 Eh
Sum of electronic and thermal Free Energies -1410.308194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0117 -2.2513 3.2156 4.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9810 -190.7446 -192.6476 7.9330 -2.0281 5.0774

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