GENERAL INFO

Title: 000022125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -690.360791056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1730 3.6293 0.4239 11.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6804 -85.0195 -82.3709 9.6617 -7.2795 4.6007

JOB |

Energies

Energy Value Units
SCF Done: -690.360822685 Eh
Zero-point correction 0.304531 Eh
Thermal correction to Energy 0.318310 Eh
Thermal correction to Enthalpy 0.319254 Eh
Thermal correction to Gibbs Free Energy 0.265340 Eh
Sum of electronic and zero-point Energies -690.056292 Eh
Sum of electronic and thermal Energies -690.042513 Eh
Sum of electronic and thermal Enthalpies -690.041569 Eh
Sum of electronic and thermal Free Energies -690.095483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5138 -3.5442 -0.1269 11.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1194 -84.4544 -82.6342 -10.1598 7.0794 4.4314

Report data Creative Commons License
This HTML file Creative Commons License