GENERAL INFO

Title: 000029096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -467.617998924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0539 1.2346 -0.8418 1.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0213 -72.4666 -69.9350 6.8958 -3.1907 1.4780

JOB |

Energies

Energy Value Units
SCF Done: -467.618000903 Eh
Zero-point correction 0.276346 Eh
Thermal correction to Energy 0.291097 Eh
Thermal correction to Enthalpy 0.292041 Eh
Thermal correction to Gibbs Free Energy 0.233689 Eh
Sum of electronic and zero-point Energies -467.341655 Eh
Sum of electronic and thermal Energies -467.326904 Eh
Sum of electronic and thermal Enthalpies -467.325960 Eh
Sum of electronic and thermal Free Energies -467.384312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0801 1.2091 0.8763 1.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7576 -72.6041 -70.0685 -6.6702 -3.3000 -1.6472

Report data Creative Commons License
This HTML file Creative Commons License