GENERAL INFO

Title: 000282918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H34N2O
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: -1080.11025955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1878 4.6871 -1.2399 7.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7934 -163.7515 -158.1204 21.2112 -12.5439 8.2334

JOB |

Energies

Energy Value Units
SCF Done: -1080.11030710 Eh
Zero-point correction 0.528690 Eh
Thermal correction to Energy 0.552686 Eh
Thermal correction to Enthalpy 0.553630 Eh
Thermal correction to Gibbs Free Energy 0.477016 Eh
Sum of electronic and zero-point Energies -1079.581617 Eh
Sum of electronic and thermal Energies -1079.557621 Eh
Sum of electronic and thermal Enthalpies -1079.556677 Eh
Sum of electronic and thermal Free Energies -1079.633291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1644 -4.6656 1.4061 7.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5433 -163.6331 -158.7062 -20.8220 13.1516 8.5016

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