GENERAL INFO

Title: 000229503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O
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: -349.896676506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1350 -1.8143 -0.8526 2.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2878 -54.4563 -50.5417 -4.0695 -1.9271 -0.9643

JOB |

Energies

Energy Value Units
SCF Done: -349.896701428 Eh
Zero-point correction 0.198066 Eh
Thermal correction to Energy 0.206623 Eh
Thermal correction to Enthalpy 0.207567 Eh
Thermal correction to Gibbs Free Energy 0.165683 Eh
Sum of electronic and zero-point Energies -349.698636 Eh
Sum of electronic and thermal Energies -349.690079 Eh
Sum of electronic and thermal Enthalpies -349.689135 Eh
Sum of electronic and thermal Free Energies -349.731019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0939 1.8187 0.8487 2.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1055 -54.5632 -50.5773 3.9571 1.8741 -1.0206

Report data Creative Commons License
This HTML file Creative Commons License