GENERAL INFO

Title: 000007884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 2
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: -425.018483823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7119 -3.0767 1.5984 3.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9365 -57.3633 -56.2214 -6.4232 -2.0769 0.0393

JOB |

Energies

Energy Value Units
SCF Done: -425.018477961 Eh
Zero-point correction 0.197167 Eh
Thermal correction to Energy 0.208812 Eh
Thermal correction to Enthalpy 0.209757 Eh
Thermal correction to Gibbs Free Energy 0.160385 Eh
Sum of electronic and zero-point Energies -424.821311 Eh
Sum of electronic and thermal Energies -424.809665 Eh
Sum of electronic and thermal Enthalpies -424.808721 Eh
Sum of electronic and thermal Free Energies -424.858093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6145 -2.7880 2.0923 3.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1260 -56.8836 -56.8785 -6.6034 -1.0190 0.9375

Report data Creative Commons License
This HTML file Creative Commons License