GENERAL INFO

Title: 000221620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O2
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: -463.056811217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6496 -0.4939 1.3057 2.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3651 -61.2590 -61.4741 -2.0680 1.7876 0.6621

JOB |

Energies

Energy Value Units
SCF Done: -463.056855949 Eh
Zero-point correction 0.205543 Eh
Thermal correction to Energy 0.216454 Eh
Thermal correction to Enthalpy 0.217398 Eh
Thermal correction to Gibbs Free Energy 0.169245 Eh
Sum of electronic and zero-point Energies -462.851313 Eh
Sum of electronic and thermal Energies -462.840402 Eh
Sum of electronic and thermal Enthalpies -462.839458 Eh
Sum of electronic and thermal Free Energies -462.887611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6249 0.8710 1.1261 2.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6442 -61.2210 -61.3789 -2.9910 -0.9798 -0.6375

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