GENERAL INFO

Title: 000140540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72635
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: -425.043653359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1220 -1.9089 -1.5819 2.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8431 -51.2985 -57.3809 -0.4599 0.2378 -2.4717

JOB |

Energies

Energy Value Units
SCF Done: -425.043632150 Eh
Zero-point correction 0.201763 Eh
Thermal correction to Energy 0.211351 Eh
Thermal correction to Enthalpy 0.212295 Eh
Thermal correction to Gibbs Free Energy 0.168436 Eh
Sum of electronic and zero-point Energies -424.841869 Eh
Sum of electronic and thermal Energies -424.832281 Eh
Sum of electronic and thermal Enthalpies -424.831337 Eh
Sum of electronic and thermal Free Energies -424.875197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1039 1.8590 -1.6526 2.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7589 -51.1631 -57.5693 -0.4742 -0.2933 2.2579

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