GENERAL INFO

Title: 000140332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72803
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: -425.021371470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4056 0.3056 -0.1874 0.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9339 -55.6278 -55.8327 -10.3529 -5.6161 -0.4489

JOB |

Energies

Energy Value Units
SCF Done: -425.021356302 Eh
Zero-point correction 0.202026 Eh
Thermal correction to Energy 0.211817 Eh
Thermal correction to Enthalpy 0.212761 Eh
Thermal correction to Gibbs Free Energy 0.167521 Eh
Sum of electronic and zero-point Energies -424.819330 Eh
Sum of electronic and thermal Energies -424.809540 Eh
Sum of electronic and thermal Enthalpies -424.808595 Eh
Sum of electronic and thermal Free Energies -424.853836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4026 0.3152 0.1781 0.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4182 -55.9671 -55.9955 10.2798 -5.7490 0.6916

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