GENERAL INFO

Title: 000143008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -349.861275635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9031 0.0467 -0.3663 0.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9982 -52.0458 -51.9991 -1.2092 -2.6867 1.2201

JOB |

Energies

Energy Value Units
SCF Done: -349.861282529 Eh
Zero-point correction 0.194025 Eh
Thermal correction to Energy 0.204407 Eh
Thermal correction to Enthalpy 0.205351 Eh
Thermal correction to Gibbs Free Energy 0.158388 Eh
Sum of electronic and zero-point Energies -349.667258 Eh
Sum of electronic and thermal Energies -349.656876 Eh
Sum of electronic and thermal Enthalpies -349.655931 Eh
Sum of electronic and thermal Free Energies -349.702894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8979 -0.0109 0.3813 0.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9696 -51.6427 -52.2740 1.5458 -2.6657 -1.1247

Report data Creative Commons License
This HTML file Creative Commons License