GENERAL INFO

Title: 000181026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -729.257258827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4016 6.6117 0.3718 6.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7943 -101.9079 -101.7976 -0.5884 -4.1057 -0.7564

JOB |

Energies

Energy Value Units
SCF Done: -729.257251087 Eh
Zero-point correction 0.317099 Eh
Thermal correction to Energy 0.333417 Eh
Thermal correction to Enthalpy 0.334362 Eh
Thermal correction to Gibbs Free Energy 0.273835 Eh
Sum of electronic and zero-point Energies -728.940152 Eh
Sum of electronic and thermal Energies -728.923834 Eh
Sum of electronic and thermal Enthalpies -728.922889 Eh
Sum of electronic and thermal Free Energies -728.983416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3828 -6.6253 -0.1028 6.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8353 -101.9420 -101.7037 0.7762 4.0630 -0.6063

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