GENERAL INFO

Title: 000085814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -763.865433143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5179 2.9184 0.3998 3.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1551 -118.4627 -91.5106 6.6512 9.3090 4.8091

JOB |

Energies

Energy Value Units
SCF Done: -763.865435207 Eh
Zero-point correction 0.267713 Eh
Thermal correction to Energy 0.283739 Eh
Thermal correction to Enthalpy 0.284683 Eh
Thermal correction to Gibbs Free Energy 0.222993 Eh
Sum of electronic and zero-point Energies -763.597723 Eh
Sum of electronic and thermal Energies -763.581697 Eh
Sum of electronic and thermal Enthalpies -763.580752 Eh
Sum of electronic and thermal Free Energies -763.642442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4922 -2.9668 0.0423 3.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8623 -117.0242 -93.5755 -8.0456 -8.2711 8.2082

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