GENERAL INFO

Title: 000117799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -426.200367195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3556 -1.5305 -1.4164 2.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3388 -53.9868 -58.2313 0.4366 0.5378 1.3881

JOB |

Energies

Energy Value Units
SCF Done: -426.200435250 Eh
Zero-point correction 0.220894 Eh
Thermal correction to Energy 0.233178 Eh
Thermal correction to Enthalpy 0.234123 Eh
Thermal correction to Gibbs Free Energy 0.181852 Eh
Sum of electronic and zero-point Energies -425.979541 Eh
Sum of electronic and thermal Energies -425.967257 Eh
Sum of electronic and thermal Enthalpies -425.966313 Eh
Sum of electronic and thermal Free Energies -426.018584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4974 1.4577 1.3488 2.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1792 -54.0244 -58.2856 -0.2763 -0.8098 1.0651

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