GENERAL INFO

Title: 000017999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 O 3
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: -1173.87572496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1198 0.9365 0.7052 1.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5558 -161.0210 -154.6579 -7.1722 0.8404 -2.4891

JOB |

Energies

Energy Value Units
SCF Done: -1173.87575294 Eh
Zero-point correction 0.488240 Eh
Thermal correction to Energy 0.517053 Eh
Thermal correction to Enthalpy 0.517997 Eh
Thermal correction to Gibbs Free Energy 0.425550 Eh
Sum of electronic and zero-point Energies -1173.387513 Eh
Sum of electronic and thermal Energies -1173.358700 Eh
Sum of electronic and thermal Enthalpies -1173.357756 Eh
Sum of electronic and thermal Free Energies -1173.450203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1506 0.6373 -0.9502 1.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9335 -158.8181 -156.8429 6.7093 -1.1708 4.0404

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