GENERAL INFO

Title: 000014486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9291
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: -384.591259358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9744 1.1557 -0.0748 2.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5439 -52.7070 -49.1161 3.5229 1.5679 0.1249

JOB |

Energies

Energy Value Units
SCF Done: -384.591258657 Eh
Zero-point correction 0.148788 Eh
Thermal correction to Energy 0.158143 Eh
Thermal correction to Enthalpy 0.159087 Eh
Thermal correction to Gibbs Free Energy 0.113677 Eh
Sum of electronic and zero-point Energies -384.442471 Eh
Sum of electronic and thermal Energies -384.433116 Eh
Sum of electronic and thermal Enthalpies -384.432171 Eh
Sum of electronic and thermal Free Energies -384.477582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9668 -1.1693 0.0624 2.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8085 -52.8032 -49.1198 -3.5791 -1.5993 0.0676

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