GENERAL INFO

Title: 000131630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1259.84278253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8227 -0.6840 0.5193 3.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.3699 -160.9196 -169.4651 -17.4239 15.9990 0.6791

JOB |

Energies

Energy Value Units
SCF Done: -1259.84280574 Eh
Zero-point correction 0.450575 Eh
Thermal correction to Energy 0.476781 Eh
Thermal correction to Enthalpy 0.477725 Eh
Thermal correction to Gibbs Free Energy 0.390644 Eh
Sum of electronic and zero-point Energies -1259.392231 Eh
Sum of electronic and thermal Energies -1259.366025 Eh
Sum of electronic and thermal Enthalpies -1259.365081 Eh
Sum of electronic and thermal Free Energies -1259.452161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8217 -0.1788 -0.8412 3.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.8686 -163.5955 -166.7168 4.7855 23.2768 3.7813

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