GENERAL INFO

Title: 000012344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12831
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: -425.057484113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4379 1.3975 0.3249 1.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0977 -61.8177 -55.8622 2.5067 0.9552 -1.5416

JOB |

Energies

Energy Value Units
SCF Done: -425.057486322 Eh
Zero-point correction 0.199241 Eh
Thermal correction to Energy 0.210504 Eh
Thermal correction to Enthalpy 0.211448 Eh
Thermal correction to Gibbs Free Energy 0.161021 Eh
Sum of electronic and zero-point Energies -424.858245 Eh
Sum of electronic and thermal Energies -424.846983 Eh
Sum of electronic and thermal Enthalpies -424.846039 Eh
Sum of electronic and thermal Free Energies -424.896465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4249 -1.3932 0.3593 1.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1086 -61.8040 -55.9423 2.4679 -1.0591 1.7116

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