GENERAL INFO

Title: 000005311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2820
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: -879.520106829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6486 -0.3301 -0.3797 1.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8069 -110.2297 -116.6870 22.6867 17.3559 2.5686

JOB |

Energies

Energy Value Units
SCF Done: -879.520120913 Eh
Zero-point correction 0.321805 Eh
Thermal correction to Energy 0.342048 Eh
Thermal correction to Enthalpy 0.342992 Eh
Thermal correction to Gibbs Free Energy 0.268001 Eh
Sum of electronic and zero-point Energies -879.198316 Eh
Sum of electronic and thermal Energies -879.178073 Eh
Sum of electronic and thermal Enthalpies -879.177129 Eh
Sum of electronic and thermal Free Energies -879.252120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6474 0.4976 -0.0959 1.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2080 -109.7326 -116.9306 28.5380 -1.1191 2.5532

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