GENERAL INFO

Title: 000012631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -997.039198179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1074 3.5972 0.6021 3.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2095 -132.5758 -133.5611 -0.3330 -1.7680 -1.7615

JOB |

Energies

Energy Value Units
SCF Done: -997.039204556 Eh
Zero-point correction 0.390570 Eh
Thermal correction to Energy 0.413763 Eh
Thermal correction to Enthalpy 0.414707 Eh
Thermal correction to Gibbs Free Energy 0.333551 Eh
Sum of electronic and zero-point Energies -996.648635 Eh
Sum of electronic and thermal Energies -996.625442 Eh
Sum of electronic and thermal Enthalpies -996.624498 Eh
Sum of electronic and thermal Free Energies -996.705653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2815 3.4773 -0.8912 3.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9673 -131.8614 -133.6350 -1.0225 -1.7547 1.5474

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