GENERAL INFO

Title: 000111210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 18 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: -1671.80338464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0001 -0.0022 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9806 -222.1048 -224.2973 -25.3433 -0.0281 -0.0276

JOB |

Energies

Energy Value Units
SCF Done: -1671.80339051 Eh
Zero-point correction 0.409177 Eh
Thermal correction to Energy 0.438923 Eh
Thermal correction to Enthalpy 0.439867 Eh
Thermal correction to Gibbs Free Energy 0.344946 Eh
Sum of electronic and zero-point Energies -1671.394213 Eh
Sum of electronic and thermal Energies -1671.364468 Eh
Sum of electronic and thermal Enthalpies -1671.363523 Eh
Sum of electronic and thermal Free Energies -1671.458445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0001 0.0022 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6324 -222.4531 -224.2970 24.9526 -0.0462 0.0041

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