GENERAL INFO

Title: 000026851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -750.270955300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1302 -1.8774 -1.8861 4.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6900 -104.0727 -106.3449 -13.9566 -9.3844 -1.7629

JOB |

Energies

Energy Value Units
SCF Done: -750.270930756 Eh
Zero-point correction 0.321776 Eh
Thermal correction to Energy 0.340777 Eh
Thermal correction to Enthalpy 0.341721 Eh
Thermal correction to Gibbs Free Energy 0.271864 Eh
Sum of electronic and zero-point Energies -749.949155 Eh
Sum of electronic and thermal Energies -749.930154 Eh
Sum of electronic and thermal Enthalpies -749.929210 Eh
Sum of electronic and thermal Free Energies -749.999067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1412 -2.0744 -1.6384 4.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3369 -104.8528 -105.3832 -15.2779 -8.1302 -1.5804

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