GENERAL INFO

Title: 000180653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106627
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: -729.151192353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3996 -2.1801 -2.3698 3.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1699 -90.9586 -100.1827 6.4830 5.7732 -1.5911

JOB |

Energies

Energy Value Units
SCF Done: -729.151151422 Eh
Zero-point correction 0.311654 Eh
Thermal correction to Energy 0.329437 Eh
Thermal correction to Enthalpy 0.330382 Eh
Thermal correction to Gibbs Free Energy 0.265598 Eh
Sum of electronic and zero-point Energies -728.839498 Eh
Sum of electronic and thermal Energies -728.821714 Eh
Sum of electronic and thermal Enthalpies -728.820770 Eh
Sum of electronic and thermal Free Energies -728.885553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7450 -2.3454 -2.1141 3.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3569 -92.1312 -100.4639 7.0011 4.4807 -3.1443

Report data Creative Commons License
This HTML file Creative Commons License