GENERAL INFO

Title: 000213327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30N2O2
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: -1152.83182173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0783 1.7038 0.0401 5.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2105 -167.8588 -162.9286 -3.4235 -4.1508 6.6976

JOB |

Energies

Energy Value Units
SCF Done: -1152.83183475 Eh
Zero-point correction 0.482705 Eh
Thermal correction to Energy 0.509384 Eh
Thermal correction to Enthalpy 0.510328 Eh
Thermal correction to Gibbs Free Energy 0.421669 Eh
Sum of electronic and zero-point Energies -1152.349130 Eh
Sum of electronic and thermal Energies -1152.322451 Eh
Sum of electronic and thermal Enthalpies -1152.321507 Eh
Sum of electronic and thermal Free Energies -1152.410166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1241 -1.5586 0.0969 5.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4301 -167.8799 -163.3820 2.2210 3.4564 6.5539

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