GENERAL INFO

Title: 000020653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13690
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: -425.057670937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1156 -0.6607 -1.3180 1.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7248 -51.7020 -61.7505 -1.3507 1.8436 -1.1408

JOB |

Energies

Energy Value Units
SCF Done: -425.057667789 Eh
Zero-point correction 0.199254 Eh
Thermal correction to Energy 0.210701 Eh
Thermal correction to Enthalpy 0.211646 Eh
Thermal correction to Gibbs Free Energy 0.160458 Eh
Sum of electronic and zero-point Energies -424.858414 Eh
Sum of electronic and thermal Energies -424.846966 Eh
Sum of electronic and thermal Enthalpies -424.846022 Eh
Sum of electronic and thermal Free Energies -424.897210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0948 0.6430 -1.3284 1.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6470 -51.6959 -61.8804 -1.3829 -1.7632 0.9822

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