GENERAL INFO

Title: 000077920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -463.077788095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7987 -1.7093 0.2074 1.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5613 -65.1937 -62.6706 -4.3070 0.3995 0.3487

JOB |

Energies

Energy Value Units
SCF Done: -463.077815855 Eh
Zero-point correction 0.204047 Eh
Thermal correction to Energy 0.216266 Eh
Thermal correction to Enthalpy 0.217210 Eh
Thermal correction to Gibbs Free Energy 0.164616 Eh
Sum of electronic and zero-point Energies -462.873769 Eh
Sum of electronic and thermal Energies -462.861550 Eh
Sum of electronic and thermal Enthalpies -462.860606 Eh
Sum of electronic and thermal Free Energies -462.913200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7725 -1.7336 -0.0232 1.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6142 -65.3217 -62.6256 4.2936 0.0321 -0.0411

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