GENERAL INFO

Title: 000203234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120866
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: -767.317229374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3740 0.0487 -3.9352 4.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9822 -103.0214 -115.6636 0.5733 -12.8204 4.3554

JOB |

Energies

Energy Value Units
SCF Done: -767.317205783 Eh
Zero-point correction 0.322745 Eh
Thermal correction to Energy 0.339585 Eh
Thermal correction to Enthalpy 0.340529 Eh
Thermal correction to Gibbs Free Energy 0.277659 Eh
Sum of electronic and zero-point Energies -766.994461 Eh
Sum of electronic and thermal Energies -766.977621 Eh
Sum of electronic and thermal Enthalpies -766.976677 Eh
Sum of electronic and thermal Free Energies -767.039547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4853 -2.6471 -2.8183 4.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8541 -103.0703 -114.2884 -9.5549 -9.5100 -5.7216

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