GENERAL INFO

Title: 000008130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5526
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: -349.879143759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2859 -2.7919 -0.0959 3.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9809 -53.2107 -49.6778 -9.9382 -0.3721 -0.1899

JOB |

Energies

Energy Value Units
SCF Done: -349.879148472 Eh
Zero-point correction 0.194221 Eh
Thermal correction to Energy 0.204693 Eh
Thermal correction to Enthalpy 0.205637 Eh
Thermal correction to Gibbs Free Energy 0.157430 Eh
Sum of electronic and zero-point Energies -349.684927 Eh
Sum of electronic and thermal Energies -349.674455 Eh
Sum of electronic and thermal Enthalpies -349.673511 Eh
Sum of electronic and thermal Free Energies -349.721718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2494 2.8101 0.0004 3.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9595 -53.5140 -49.6690 -10.2792 -0.0012 0.0003

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