GENERAL INFO

Title: 000007824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5808
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: -425.045517168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2585 1.5414 -0.0125 1.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3794 -61.8565 -54.6772 2.4120 0.0294 0.0470

JOB |

Energies

Energy Value Units
SCF Done: -425.045520572 Eh
Zero-point correction 0.199005 Eh
Thermal correction to Energy 0.210746 Eh
Thermal correction to Enthalpy 0.211690 Eh
Thermal correction to Gibbs Free Energy 0.160013 Eh
Sum of electronic and zero-point Energies -424.846516 Eh
Sum of electronic and thermal Energies -424.834775 Eh
Sum of electronic and thermal Enthalpies -424.833831 Eh
Sum of electronic and thermal Free Energies -424.885507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2572 -1.5416 -0.0087 1.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3600 -61.8920 -54.6776 -2.4911 -0.0514 -0.0729

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