GENERAL INFO

Title: 000069279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42418
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: -425.055882386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0079 0.7807 1.5740 2.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8430 -56.0318 -59.1324 3.4505 4.4222 -2.4715

JOB |

Energies

Energy Value Units
SCF Done: -425.055898555 Eh
Zero-point correction 0.198535 Eh
Thermal correction to Energy 0.210332 Eh
Thermal correction to Enthalpy 0.211276 Eh
Thermal correction to Gibbs Free Energy 0.159631 Eh
Sum of electronic and zero-point Energies -424.857364 Eh
Sum of electronic and thermal Energies -424.845567 Eh
Sum of electronic and thermal Enthalpies -424.844623 Eh
Sum of electronic and thermal Free Energies -424.896268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8652 0.9100 -1.5896 2.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9075 -57.1010 -59.1283 -2.3259 4.1781 3.2747

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