GENERAL INFO

Title: 000118741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1149.03013462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3860 -4.3526 4.8066 6.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2079 -135.4832 -169.9870 -10.8986 -3.3593 7.7198

JOB |

Energies

Energy Value Units
SCF Done: -1149.02994828 Eh
Zero-point correction 0.479870 Eh
Thermal correction to Energy 0.509138 Eh
Thermal correction to Enthalpy 0.510083 Eh
Thermal correction to Gibbs Free Energy 0.415634 Eh
Sum of electronic and zero-point Energies -1148.550078 Eh
Sum of electronic and thermal Energies -1148.520810 Eh
Sum of electronic and thermal Enthalpies -1148.519866 Eh
Sum of electronic and thermal Free Energies -1148.614314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8720 4.2805 -4.6010 6.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8819 -135.8192 -170.2453 12.7628 0.5433 8.8302

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