GENERAL INFO

Title: 000192624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1262.17951567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3521 2.2560 -2.9074 4.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1681 -170.2545 -164.5757 -8.3990 19.4099 2.9431

JOB |

Energies

Energy Value Units
SCF Done: -1262.17950361 Eh
Zero-point correction 0.489208 Eh
Thermal correction to Energy 0.517921 Eh
Thermal correction to Enthalpy 0.518865 Eh
Thermal correction to Gibbs Free Energy 0.425440 Eh
Sum of electronic and zero-point Energies -1261.690295 Eh
Sum of electronic and thermal Energies -1261.661583 Eh
Sum of electronic and thermal Enthalpies -1261.660639 Eh
Sum of electronic and thermal Free Energies -1261.754064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4827 -3.3478 1.2030 4.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4061 -173.1877 -163.6596 17.2209 -10.8757 -0.7237

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