GENERAL INFO

Title: 000028431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23065
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: -384.543565810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1821 -0.7255 -2.2802 2.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3687 -58.5392 -44.1596 -0.7161 -1.7951 -0.2853

JOB |

Energies

Energy Value Units
SCF Done: -384.543570083 Eh
Zero-point correction 0.147489 Eh
Thermal correction to Energy 0.156837 Eh
Thermal correction to Enthalpy 0.157781 Eh
Thermal correction to Gibbs Free Energy 0.113131 Eh
Sum of electronic and zero-point Energies -384.396081 Eh
Sum of electronic and thermal Energies -384.386733 Eh
Sum of electronic and thermal Enthalpies -384.385789 Eh
Sum of electronic and thermal Free Energies -384.430439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1527 1.6152 2.1190 2.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3160 -56.4877 -47.9964 -1.0387 2.0611 3.6909

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