GENERAL INFO

Title: 000046796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -711.414961026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4099 6.2206 1.6761 6.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6853 -56.1147 -95.1369 0.5659 -6.6361 -2.5998

JOB |

Energies

Energy Value Units
SCF Done: -711.414935089 Eh
Zero-point correction 0.306040 Eh
Thermal correction to Energy 0.324394 Eh
Thermal correction to Enthalpy 0.325339 Eh
Thermal correction to Gibbs Free Energy 0.258265 Eh
Sum of electronic and zero-point Energies -711.108895 Eh
Sum of electronic and thermal Energies -711.090541 Eh
Sum of electronic and thermal Enthalpies -711.089597 Eh
Sum of electronic and thermal Free Energies -711.156670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1797 6.1563 -1.6325 6.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3757 -56.5168 -95.3643 -0.3943 -5.6868 3.3872

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