GENERAL INFO

Title: 000099421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -879.584734882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5927 1.9003 -0.1107 4.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6673 -107.2714 -116.6004 -12.2573 -0.9081 0.8109

JOB |

Energies

Energy Value Units
SCF Done: -879.584735512 Eh
Zero-point correction 0.321121 Eh
Thermal correction to Energy 0.341726 Eh
Thermal correction to Enthalpy 0.342670 Eh
Thermal correction to Gibbs Free Energy 0.269280 Eh
Sum of electronic and zero-point Energies -879.263615 Eh
Sum of electronic and thermal Energies -879.243010 Eh
Sum of electronic and thermal Enthalpies -879.242066 Eh
Sum of electronic and thermal Free Energies -879.315456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6146 -1.8473 -0.0935 4.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1236 -107.5414 -116.6082 13.0723 0.6766 0.6467

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