GENERAL INFO

Title: 000164884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 4 O 2
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: -1222.99819304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 -0.3158 0.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9252 -155.3140 -168.0284 -11.9620 0.0019 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1222.99817600 Eh
Zero-point correction 0.464313 Eh
Thermal correction to Energy 0.491601 Eh
Thermal correction to Enthalpy 0.492545 Eh
Thermal correction to Gibbs Free Energy 0.405006 Eh
Sum of electronic and zero-point Energies -1222.533863 Eh
Sum of electronic and thermal Energies -1222.506575 Eh
Sum of electronic and thermal Enthalpies -1222.505631 Eh
Sum of electronic and thermal Free Energies -1222.593170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.3157 0.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4745 -154.7654 -168.1191 12.9097 0.0018 0.0028

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