GENERAL INFO

Title: 000025042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17759
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: -349.849487498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7233 0.1251 -0.1155 2.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4449 -49.2474 -49.1092 0.5282 -0.5542 -0.5051

JOB |

Energies

Energy Value Units
SCF Done: -349.849453721 Eh
Zero-point correction 0.195943 Eh
Thermal correction to Energy 0.205423 Eh
Thermal correction to Enthalpy 0.206368 Eh
Thermal correction to Gibbs Free Energy 0.161653 Eh
Sum of electronic and zero-point Energies -349.653511 Eh
Sum of electronic and thermal Energies -349.644030 Eh
Sum of electronic and thermal Enthalpies -349.643086 Eh
Sum of electronic and thermal Free Energies -349.687801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7286 0.0019 0.0014 2.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8389 -49.2171 -49.0906 -0.0184 -0.0001 0.5305

Report data Creative Commons License
This HTML file Creative Commons License