GENERAL INFO

Title: 000120889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 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: -691.185371514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0894 2.4048 -0.1484 2.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4699 -100.5018 -97.4615 0.8853 6.4820 4.7340

JOB |

Energies

Energy Value Units
SCF Done: -691.185342002 Eh
Zero-point correction 0.311195 Eh
Thermal correction to Energy 0.326566 Eh
Thermal correction to Enthalpy 0.327510 Eh
Thermal correction to Gibbs Free Energy 0.267082 Eh
Sum of electronic and zero-point Energies -690.874147 Eh
Sum of electronic and thermal Energies -690.858776 Eh
Sum of electronic and thermal Enthalpies -690.857832 Eh
Sum of electronic and thermal Free Energies -690.918260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1417 2.4006 -0.1711 2.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4006 -100.4080 -97.7206 1.5975 6.2759 4.8805

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