GENERAL INFO

Title: 000012756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10573
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: -384.606730217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5813 4.5082 -0.5677 5.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3550 -51.5384 -46.3313 -6.4084 0.9821 -0.0468

JOB |

Energies

Energy Value Units
SCF Done: -384.606712276 Eh
Zero-point correction 0.151138 Eh
Thermal correction to Energy 0.159291 Eh
Thermal correction to Enthalpy 0.160235 Eh
Thermal correction to Gibbs Free Energy 0.118244 Eh
Sum of electronic and zero-point Energies -384.455575 Eh
Sum of electronic and thermal Energies -384.447421 Eh
Sum of electronic and thermal Enthalpies -384.446477 Eh
Sum of electronic and thermal Free Energies -384.488468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3804 4.6131 0.6007 5.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2053 -52.2463 -46.3319 6.8477 1.0863 -0.0589

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