GENERAL INFO

Title: 000208617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 3
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: -917.496086674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5872 0.9898 -0.8155 1.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6337 -111.3197 -116.4004 5.3771 -4.6592 3.0038

JOB |

Energies

Energy Value Units
SCF Done: -917.496140538 Eh
Zero-point correction 0.328375 Eh
Thermal correction to Energy 0.347600 Eh
Thermal correction to Enthalpy 0.348544 Eh
Thermal correction to Gibbs Free Energy 0.281249 Eh
Sum of electronic and zero-point Energies -917.167765 Eh
Sum of electronic and thermal Energies -917.148541 Eh
Sum of electronic and thermal Enthalpies -917.147596 Eh
Sum of electronic and thermal Free Energies -917.214892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5658 1.0561 -0.7449 1.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3734 -112.0100 -115.9113 5.6233 -4.2403 3.3593

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