GENERAL INFO

Title: 000164742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100428
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: -463.089870644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5874 3.6110 -3.6345 5.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4308 -63.9234 -61.6798 -0.0706 -2.4198 4.1316

JOB |

Energies

Energy Value Units
SCF Done: -463.089921140 Eh
Zero-point correction 0.201752 Eh
Thermal correction to Energy 0.214369 Eh
Thermal correction to Enthalpy 0.215313 Eh
Thermal correction to Gibbs Free Energy 0.163437 Eh
Sum of electronic and zero-point Energies -462.888169 Eh
Sum of electronic and thermal Energies -462.875552 Eh
Sum of electronic and thermal Enthalpies -462.874608 Eh
Sum of electronic and thermal Free Energies -462.926484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7855 2.9505 -4.0595 5.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4865 -62.4237 -63.7186 -0.3452 -2.3921 4.7120

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