GENERAL INFO

Title: 000070235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 1
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: -309.369931659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4242 -1.6782 -0.0212 1.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0917 -44.7678 -43.4862 -8.5034 -0.0867 -0.0123

JOB |

Energies

Energy Value Units
SCF Done: -309.369933548 Eh
Zero-point correction 0.143125 Eh
Thermal correction to Energy 0.152617 Eh
Thermal correction to Enthalpy 0.153561 Eh
Thermal correction to Gibbs Free Energy 0.107405 Eh
Sum of electronic and zero-point Energies -309.226809 Eh
Sum of electronic and thermal Energies -309.217317 Eh
Sum of electronic and thermal Enthalpies -309.216373 Eh
Sum of electronic and thermal Free Energies -309.262528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4513 1.6711 -0.0152 1.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9430 -44.9723 -43.4862 -8.0436 0.0505 0.0136

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