GENERAL INFO

Title: 000030367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -804.396625428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1698 -2.1975 0.0734 2.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6737 -105.5515 -110.6322 -8.3828 3.8566 0.4027

JOB |

Energies

Energy Value Units
SCF Done: -804.396633165 Eh
Zero-point correction 0.319394 Eh
Thermal correction to Energy 0.337466 Eh
Thermal correction to Enthalpy 0.338411 Eh
Thermal correction to Gibbs Free Energy 0.270517 Eh
Sum of electronic and zero-point Energies -804.077239 Eh
Sum of electronic and thermal Energies -804.059167 Eh
Sum of electronic and thermal Enthalpies -804.058223 Eh
Sum of electronic and thermal Free Energies -804.126116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1870 2.1877 -0.0867 2.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1817 -105.4880 -110.6949 8.8658 -3.7572 0.4082

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