GENERAL INFO

Title: 000053687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1068.55919458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1617 -6.8659 -4.0062 8.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0026 -92.7903 -132.7546 7.2060 0.1688 1.5176

JOB |

Energies

Energy Value Units
SCF Done: -1068.55915870 Eh
Zero-point correction 0.398734 Eh
Thermal correction to Energy 0.421672 Eh
Thermal correction to Enthalpy 0.422616 Eh
Thermal correction to Gibbs Free Energy 0.344278 Eh
Sum of electronic and zero-point Energies -1068.160425 Eh
Sum of electronic and thermal Energies -1068.137487 Eh
Sum of electronic and thermal Enthalpies -1068.136542 Eh
Sum of electronic and thermal Free Energies -1068.214881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1796 6.6394 4.5946 8.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5014 -91.7408 -131.9656 -2.3335 -3.3190 4.9531

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