GENERAL INFO

Title: 000113753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 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: -1152.80661277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0435 1.1117 0.6480 1.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8775 -170.5669 -154.1076 -7.8466 5.8544 1.6663

JOB |

Energies

Energy Value Units
SCF Done: -1152.80652116 Eh
Zero-point correction 0.481250 Eh
Thermal correction to Energy 0.508254 Eh
Thermal correction to Enthalpy 0.509198 Eh
Thermal correction to Gibbs Free Energy 0.417325 Eh
Sum of electronic and zero-point Energies -1152.325271 Eh
Sum of electronic and thermal Energies -1152.298267 Eh
Sum of electronic and thermal Enthalpies -1152.297323 Eh
Sum of electronic and thermal Free Energies -1152.389197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0975 -1.0837 0.6037 1.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4348 -171.0368 -154.0164 -7.2936 -5.8702 -2.2534

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