GENERAL INFO

Title: 000012278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6491
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: -425.055444940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9969 0.6769 -1.6489 2.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8667 -54.1658 -59.9778 -0.9850 -6.2559 3.0568

JOB |

Energies

Energy Value Units
SCF Done: -425.055431425 Eh
Zero-point correction 0.198604 Eh
Thermal correction to Energy 0.209452 Eh
Thermal correction to Enthalpy 0.210397 Eh
Thermal correction to Gibbs Free Energy 0.161531 Eh
Sum of electronic and zero-point Energies -424.856827 Eh
Sum of electronic and thermal Energies -424.845979 Eh
Sum of electronic and thermal Enthalpies -424.845035 Eh
Sum of electronic and thermal Free Energies -424.893901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9891 0.6479 -1.6651 2.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3896 -53.6257 -60.0946 -1.2463 -6.1358 3.2157

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