GENERAL INFO

Title: 000045834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -615.074637035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6424 -0.7696 -3.0131 4.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1337 -83.8654 -87.2175 1.5033 -9.3653 0.7809

JOB |

Energies

Energy Value Units
SCF Done: -615.074657963 Eh
Zero-point correction 0.299668 Eh
Thermal correction to Energy 0.313780 Eh
Thermal correction to Enthalpy 0.314724 Eh
Thermal correction to Gibbs Free Energy 0.258891 Eh
Sum of electronic and zero-point Energies -614.774990 Eh
Sum of electronic and thermal Energies -614.760878 Eh
Sum of electronic and thermal Enthalpies -614.759934 Eh
Sum of electronic and thermal Free Energies -614.815767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6342 -0.7408 -3.0274 4.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2309 -83.8785 -87.3759 1.5724 -9.4648 0.6923

Report data Creative Commons License
This HTML file Creative Commons License