GENERAL INFO

Title: 000109261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -581.704007175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4818 -1.5389 -0.9773 3.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7459 -94.0255 -84.2077 4.4302 1.6166 -8.4537

JOB |

Energies

Energy Value Units
SCF Done: -581.704035965 Eh
Zero-point correction 0.295835 Eh
Thermal correction to Energy 0.310325 Eh
Thermal correction to Enthalpy 0.311269 Eh
Thermal correction to Gibbs Free Energy 0.255571 Eh
Sum of electronic and zero-point Energies -581.408201 Eh
Sum of electronic and thermal Energies -581.393711 Eh
Sum of electronic and thermal Enthalpies -581.392767 Eh
Sum of electronic and thermal Free Energies -581.448464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7702 0.7351 1.1255 3.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3128 -90.5862 -85.3104 -4.1051 -4.4727 -8.1372

Report data Creative Commons License
This HTML file Creative Commons License