GENERAL INFO

Title: 000008662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1104.57183178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0114 -1.1848 0.0003 1.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
244.7198 -93.7770 -154.0854 0.0224 0.0051 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1104.57183178 Eh
Zero-point correction 0.372677 Eh
Thermal correction to Energy 0.394339 Eh
Thermal correction to Enthalpy 0.395283 Eh
Thermal correction to Gibbs Free Energy 0.321233 Eh
Sum of electronic and zero-point Energies -1104.199155 Eh
Sum of electronic and thermal Energies -1104.177493 Eh
Sum of electronic and thermal Enthalpies -1104.176549 Eh
Sum of electronic and thermal Free Energies -1104.250599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0182 -1.6487 -0.0004 1.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
244.7197 -93.6402 -154.0854 0.0067 0.0051 -0.0004

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