GENERAL INFO

Title: 000129308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -726.071338897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9222 3.3405 0.2803 10.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
18.7150 -81.6388 -101.7118 21.2373 1.9062 -1.7076

JOB |

Energies

Energy Value Units
SCF Done: -726.071340966 Eh
Zero-point correction 0.260643 Eh
Thermal correction to Energy 0.274827 Eh
Thermal correction to Enthalpy 0.275771 Eh
Thermal correction to Gibbs Free Energy 0.218291 Eh
Sum of electronic and zero-point Energies -725.810698 Eh
Sum of electronic and thermal Energies -725.796514 Eh
Sum of electronic and thermal Enthalpies -725.795570 Eh
Sum of electronic and thermal Free Energies -725.853050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0675 3.4422 0.4069 10.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
19.6957 -81.7372 -101.8278 20.3257 1.8326 -1.2732

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