GENERAL INFO

Title: 000099694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 O 1
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: -1023.59559510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9014 2.2848 -1.3804 3.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2924 -151.4954 -145.0397 2.4154 -3.1450 5.4597

JOB |

Energies

Energy Value Units
SCF Done: -1023.59557537 Eh
Zero-point correction 0.484194 Eh
Thermal correction to Energy 0.508962 Eh
Thermal correction to Enthalpy 0.509906 Eh
Thermal correction to Gibbs Free Energy 0.428321 Eh
Sum of electronic and zero-point Energies -1023.111382 Eh
Sum of electronic and thermal Energies -1023.086613 Eh
Sum of electronic and thermal Enthalpies -1023.085669 Eh
Sum of electronic and thermal Free Energies -1023.167254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9278 -2.1918 -1.4908 3.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0389 -150.5097 -145.6377 1.8676 3.3600 -5.5643

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