GENERAL INFO

Title: 000063310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1261.04899995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3244 4.2495 7.9074 9.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3889 -165.8101 -152.5048 11.8792 16.8742 -11.1591

JOB |

Energies

Energy Value Units
SCF Done: -1261.04901928 Eh
Zero-point correction 0.473318 Eh
Thermal correction to Energy 0.499688 Eh
Thermal correction to Enthalpy 0.500632 Eh
Thermal correction to Gibbs Free Energy 0.412517 Eh
Sum of electronic and zero-point Energies -1260.575701 Eh
Sum of electronic and thermal Energies -1260.549331 Eh
Sum of electronic and thermal Enthalpies -1260.548387 Eh
Sum of electronic and thermal Free Energies -1260.636502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5124 3.5529 -8.1882 9.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2099 -163.5885 -154.9786 -10.4316 17.6781 11.9057

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