GENERAL INFO

Title: 000010384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7639
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: -879.506815275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4652 4.9096 -2.8856 5.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3373 -102.5007 -115.2461 10.8618 -1.1599 4.3895

JOB |

Energies

Energy Value Units
SCF Done: -879.506791134 Eh
Zero-point correction 0.320485 Eh
Thermal correction to Energy 0.340814 Eh
Thermal correction to Enthalpy 0.341759 Eh
Thermal correction to Gibbs Free Energy 0.269220 Eh
Sum of electronic and zero-point Energies -879.186307 Eh
Sum of electronic and thermal Energies -879.165977 Eh
Sum of electronic and thermal Enthalpies -879.165033 Eh
Sum of electronic and thermal Free Energies -879.237571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4373 -4.4169 3.6062 5.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0078 -100.7454 -116.6128 -11.5551 3.3351 2.2437

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