GENERAL INFO

Title: 000110878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88792
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: -729.243751742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3945 0.3022 3.6200 3.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5275 -99.3812 -106.6651 1.0752 -4.1107 -3.1446

JOB |

Energies

Energy Value Units
SCF Done: -729.243715433 Eh
Zero-point correction 0.314863 Eh
Thermal correction to Energy 0.332026 Eh
Thermal correction to Enthalpy 0.332970 Eh
Thermal correction to Gibbs Free Energy 0.267323 Eh
Sum of electronic and zero-point Energies -728.928852 Eh
Sum of electronic and thermal Energies -728.911690 Eh
Sum of electronic and thermal Enthalpies -728.910746 Eh
Sum of electronic and thermal Free Energies -728.976392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4162 -1.4216 3.3337 3.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9437 -101.9798 -104.1820 0.0300 3.5761 4.7534

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