GENERAL INFO

Title: 000061319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -384.572921851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8033 -1.4918 0.1221 1.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4242 -53.1077 -46.2666 -4.9153 0.1197 1.9609

JOB |

Energies

Energy Value Units
SCF Done: -384.572920541 Eh
Zero-point correction 0.147588 Eh
Thermal correction to Energy 0.156534 Eh
Thermal correction to Enthalpy 0.157478 Eh
Thermal correction to Gibbs Free Energy 0.112504 Eh
Sum of electronic and zero-point Energies -384.425333 Eh
Sum of electronic and thermal Energies -384.416387 Eh
Sum of electronic and thermal Enthalpies -384.415443 Eh
Sum of electronic and thermal Free Energies -384.460416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7841 -1.5042 -0.0917 1.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1897 -53.3112 -46.2162 4.6950 0.0867 -1.8510

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