GENERAL INFO

Title: 000157031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -767.268650705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2246 5.3736 -1.4595 5.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8462 -114.2671 -105.9023 6.9662 1.5196 2.4597

JOB |

Energies

Energy Value Units
SCF Done: -767.268746952 Eh
Zero-point correction 0.322606 Eh
Thermal correction to Energy 0.338622 Eh
Thermal correction to Enthalpy 0.339566 Eh
Thermal correction to Gibbs Free Energy 0.279294 Eh
Sum of electronic and zero-point Energies -766.946141 Eh
Sum of electronic and thermal Energies -766.930125 Eh
Sum of electronic and thermal Enthalpies -766.929181 Eh
Sum of electronic and thermal Free Energies -766.989453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9591 -5.4423 1.5803 5.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6032 -115.2438 -105.9906 -6.9595 -1.3809 2.6805

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