GENERAL INFO

Title: 000101865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82407
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: -384.573865249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2782 1.2696 0.9555 1.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2543 -51.0972 -49.0762 0.1919 0.9131 -2.2742

JOB |

Energies

Energy Value Units
SCF Done: -384.573875170 Eh
Zero-point correction 0.147449 Eh
Thermal correction to Energy 0.157416 Eh
Thermal correction to Enthalpy 0.158360 Eh
Thermal correction to Gibbs Free Energy 0.110914 Eh
Sum of electronic and zero-point Energies -384.426427 Eh
Sum of electronic and thermal Energies -384.416459 Eh
Sum of electronic and thermal Enthalpies -384.415515 Eh
Sum of electronic and thermal Free Energies -384.462961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2578 -1.5827 0.1752 1.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3061 -52.4526 -47.5796 0.7522 -0.7657 0.1063

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