GENERAL INFO

Title: 000142541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76306
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: -384.556190850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4744 -0.1996 -0.0384 0.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2201 -43.9625 -51.8614 -1.7499 3.6965 3.2683

JOB |

Energies

Energy Value Units
SCF Done: -384.556183709 Eh
Zero-point correction 0.151612 Eh
Thermal correction to Energy 0.159227 Eh
Thermal correction to Enthalpy 0.160172 Eh
Thermal correction to Gibbs Free Energy 0.120001 Eh
Sum of electronic and zero-point Energies -384.404572 Eh
Sum of electronic and thermal Energies -384.396956 Eh
Sum of electronic and thermal Enthalpies -384.396012 Eh
Sum of electronic and thermal Free Energies -384.436183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4745 0.1993 0.0390 0.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0650 -43.8537 -52.0679 1.6413 -3.6496 3.1266

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