GENERAL INFO

Title: 000282160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191473
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: -463.084091989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1496 -0.0544 -0.0106 1.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3566 -70.5997 -60.6076 0.9071 0.0147 1.1394

JOB |

Energies

Energy Value Units
SCF Done: -463.084085842 Eh
Zero-point correction 0.210112 Eh
Thermal correction to Energy 0.219549 Eh
Thermal correction to Enthalpy 0.220493 Eh
Thermal correction to Gibbs Free Energy 0.175901 Eh
Sum of electronic and zero-point Energies -462.873973 Eh
Sum of electronic and thermal Energies -462.864537 Eh
Sum of electronic and thermal Enthalpies -462.863592 Eh
Sum of electronic and thermal Free Energies -462.908185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1509 0.0066 -0.0064 1.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3836 -70.7260 -60.5222 0.0679 -0.0237 -0.6504

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