GENERAL INFO

Title: 000082979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 6 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: -1400.40018675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1442 -0.1906 7.0960 13.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2789 -193.3314 -176.3251 -20.9162 9.8652 -5.0809

JOB |

Energies

Energy Value Units
SCF Done: -1400.40008119 Eh
Zero-point correction 0.353863 Eh
Thermal correction to Energy 0.382658 Eh
Thermal correction to Enthalpy 0.383602 Eh
Thermal correction to Gibbs Free Energy 0.287348 Eh
Sum of electronic and zero-point Energies -1400.046218 Eh
Sum of electronic and thermal Energies -1400.017423 Eh
Sum of electronic and thermal Enthalpies -1400.016479 Eh
Sum of electronic and thermal Free Energies -1400.112733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3156 -4.1782 -5.3917 13.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9151 -188.1318 -178.7041 5.8106 -20.9198 8.2006

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