GENERAL INFO

Title: 000078955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51779
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: -426.219661971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3826 -1.4337 -2.2221 3.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9229 -54.4555 -58.7492 -4.2955 -0.7053 -2.5976

JOB |

Energies

Energy Value Units
SCF Done: -426.219674225 Eh
Zero-point correction 0.220746 Eh
Thermal correction to Energy 0.232446 Eh
Thermal correction to Enthalpy 0.233390 Eh
Thermal correction to Gibbs Free Energy 0.184582 Eh
Sum of electronic and zero-point Energies -425.998928 Eh
Sum of electronic and thermal Energies -425.987229 Eh
Sum of electronic and thermal Enthalpies -425.986284 Eh
Sum of electronic and thermal Free Energies -426.035093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2919 -1.6771 -2.1460 3.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0797 -55.3477 -58.6902 -4.8076 -0.3483 -2.6682

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