GENERAL INFO

Title: 000092629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -426.218516367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3824 0.6384 0.0818 0.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4248 -60.1387 -57.5847 5.0492 -3.1259 0.6522

JOB |

Energies

Energy Value Units
SCF Done: -426.218491501 Eh
Zero-point correction 0.219527 Eh
Thermal correction to Energy 0.231927 Eh
Thermal correction to Enthalpy 0.232872 Eh
Thermal correction to Gibbs Free Energy 0.179008 Eh
Sum of electronic and zero-point Energies -425.998964 Eh
Sum of electronic and thermal Energies -425.986564 Eh
Sum of electronic and thermal Enthalpies -425.985620 Eh
Sum of electronic and thermal Free Energies -426.039484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3664 0.6507 0.0502 0.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9926 -60.3296 -57.7983 4.6078 -3.0507 0.9384

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