GENERAL INFO

Title: 000152755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1367.25344861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1083 -5.6324 -3.4892 10.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1904 -170.8829 -171.9409 -20.4711 -11.0786 -2.8870

JOB |

Energies

Energy Value Units
SCF Done: -1367.25344153 Eh
Zero-point correction 0.361467 Eh
Thermal correction to Energy 0.387095 Eh
Thermal correction to Enthalpy 0.388039 Eh
Thermal correction to Gibbs Free Energy 0.302417 Eh
Sum of electronic and zero-point Energies -1366.891975 Eh
Sum of electronic and thermal Energies -1366.866346 Eh
Sum of electronic and thermal Enthalpies -1366.865402 Eh
Sum of electronic and thermal Free Energies -1366.951025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8305 7.6640 2.0612 10.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8013 -180.1327 -170.2277 23.8168 6.3008 -3.0196

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