GENERAL INFO

Title: 000130656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -842.484251717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4260 -3.3318 0.8425 5.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9424 -120.8136 -105.5866 1.5482 9.1585 -1.6895

JOB |

Energies

Energy Value Units
SCF Done: -842.484294822 Eh
Zero-point correction 0.324916 Eh
Thermal correction to Energy 0.343937 Eh
Thermal correction to Enthalpy 0.344881 Eh
Thermal correction to Gibbs Free Energy 0.278296 Eh
Sum of electronic and zero-point Energies -842.159379 Eh
Sum of electronic and thermal Energies -842.140358 Eh
Sum of electronic and thermal Enthalpies -842.139414 Eh
Sum of electronic and thermal Free Energies -842.205999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5775 2.8698 1.4873 5.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8539 -121.4104 -105.9807 2.3705 -9.0367 -0.4730

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