GENERAL INFO

Title: 000125012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -1077.97453107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0725 -1.4516 3.9501 7.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7843 -145.8294 -155.2610 -17.6081 2.9673 4.2448

JOB |

Energies

Energy Value Units
SCF Done: -1077.97450041 Eh
Zero-point correction 0.497474 Eh
Thermal correction to Energy 0.521829 Eh
Thermal correction to Enthalpy 0.522773 Eh
Thermal correction to Gibbs Free Energy 0.443497 Eh
Sum of electronic and zero-point Energies -1077.477026 Eh
Sum of electronic and thermal Energies -1077.452671 Eh
Sum of electronic and thermal Enthalpies -1077.451727 Eh
Sum of electronic and thermal Free Energies -1077.531004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0823 1.6161 3.8702 7.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6531 -146.2496 -155.0144 -17.6916 -1.8454 -4.6830

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