GENERAL INFO

Title: 000007802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5830
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: -349.893732854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2150 2.9930 0.0511 3.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7287 -54.6643 -49.4689 -3.7176 -0.0571 -0.1215

JOB |

Energies

Energy Value Units
SCF Done: -349.893733274 Eh
Zero-point correction 0.193957 Eh
Thermal correction to Energy 0.203868 Eh
Thermal correction to Enthalpy 0.204812 Eh
Thermal correction to Gibbs Free Energy 0.158263 Eh
Sum of electronic and zero-point Energies -349.699776 Eh
Sum of electronic and thermal Energies -349.689866 Eh
Sum of electronic and thermal Enthalpies -349.688921 Eh
Sum of electronic and thermal Free Energies -349.735470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1964 -2.9947 0.0018 3.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6963 -54.7604 -49.4662 3.7936 -0.0099 -0.0040

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