GENERAL INFO

Title: 000012238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6528
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: -425.056939897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2153 -0.3632 -1.5517 2.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5510 -54.6610 -59.6371 -0.6236 5.6440 -0.9301

JOB |

Energies

Energy Value Units
SCF Done: -425.056919971 Eh
Zero-point correction 0.197576 Eh
Thermal correction to Energy 0.209421 Eh
Thermal correction to Enthalpy 0.210365 Eh
Thermal correction to Gibbs Free Energy 0.158669 Eh
Sum of electronic and zero-point Energies -424.859344 Eh
Sum of electronic and thermal Energies -424.847499 Eh
Sum of electronic and thermal Enthalpies -424.846555 Eh
Sum of electronic and thermal Free Energies -424.898251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1346 -0.2861 1.6274 2.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8488 -54.7119 -60.3389 0.5632 5.2337 0.5065

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