GENERAL INFO

Title: 000026970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18799
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: -349.851675309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5708 -2.1270 0.1145 2.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5292 -53.5526 -48.8947 7.2188 0.1557 0.8587

JOB |

Energies

Energy Value Units
SCF Done: -349.851683020 Eh
Zero-point correction 0.194821 Eh
Thermal correction to Energy 0.204930 Eh
Thermal correction to Enthalpy 0.205874 Eh
Thermal correction to Gibbs Free Energy 0.159105 Eh
Sum of electronic and zero-point Energies -349.656862 Eh
Sum of electronic and thermal Energies -349.646753 Eh
Sum of electronic and thermal Enthalpies -349.645809 Eh
Sum of electronic and thermal Free Energies -349.692578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5602 2.1376 0.0379 2.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6252 -53.8272 -48.8320 7.3724 -0.3889 -0.7406

Report data Creative Commons License
This HTML file Creative Commons License