GENERAL INFO

Title: 000100256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81691
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: -1223.01657188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -3.5697 -0.0009 3.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8711 -153.0550 -169.5697 -0.0052 -8.6077 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1223.01657681 Eh
Zero-point correction 0.464945 Eh
Thermal correction to Energy 0.492710 Eh
Thermal correction to Enthalpy 0.493655 Eh
Thermal correction to Gibbs Free Energy 0.403395 Eh
Sum of electronic and zero-point Energies -1222.551632 Eh
Sum of electronic and thermal Energies -1222.523866 Eh
Sum of electronic and thermal Enthalpies -1222.522922 Eh
Sum of electronic and thermal Free Energies -1222.613182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -3.5697 0.0008 3.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7278 -154.6784 -169.7128 0.0045 -8.3475 0.0016

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