GENERAL INFO

Title: 000028955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22698
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: -729.211776228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6778 2.7666 -0.9639 3.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7069 -105.4004 -106.6632 10.5504 -5.4545 1.5265

JOB |

Energies

Energy Value Units
SCF Done: -729.211688886 Eh
Zero-point correction 0.316724 Eh
Thermal correction to Energy 0.331896 Eh
Thermal correction to Enthalpy 0.332840 Eh
Thermal correction to Gibbs Free Energy 0.273013 Eh
Sum of electronic and zero-point Energies -728.894965 Eh
Sum of electronic and thermal Energies -728.879793 Eh
Sum of electronic and thermal Enthalpies -728.878849 Eh
Sum of electronic and thermal Free Energies -728.938676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6798 2.9160 -0.2615 3.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8532 -106.1672 -105.8230 12.1813 -2.5344 1.3921

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