GENERAL INFO

Title: 000082361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 20 N 4 O 4
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: -1673.04740559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0018 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6659 -211.1695 -221.9182 -20.9143 -0.0248 0.0152

JOB |

Energies

Energy Value Units
SCF Done: -1673.04742450 Eh
Zero-point correction 0.433335 Eh
Thermal correction to Energy 0.462845 Eh
Thermal correction to Enthalpy 0.463789 Eh
Thermal correction to Gibbs Free Energy 0.372831 Eh
Sum of electronic and zero-point Energies -1672.614090 Eh
Sum of electronic and thermal Energies -1672.584580 Eh
Sum of electronic and thermal Enthalpies -1672.583636 Eh
Sum of electronic and thermal Free Energies -1672.674593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0018 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6949 -212.1433 -221.9177 -19.9974 0.0251 -0.0146

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