GENERAL INFO

Title: 000112103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88197
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: -384.591743214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0917 -1.0151 0.0763 2.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1205 -52.5005 -49.3419 4.1084 -1.9633 0.3875

JOB |

Energies

Energy Value Units
SCF Done: -384.591735222 Eh
Zero-point correction 0.148406 Eh
Thermal correction to Energy 0.157712 Eh
Thermal correction to Enthalpy 0.158656 Eh
Thermal correction to Gibbs Free Energy 0.113934 Eh
Sum of electronic and zero-point Energies -384.443329 Eh
Sum of electronic and thermal Energies -384.434024 Eh
Sum of electronic and thermal Enthalpies -384.433079 Eh
Sum of electronic and thermal Free Energies -384.477801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0724 1.0537 0.0788 2.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2484 -52.7130 -49.3455 4.0381 2.0308 -0.4608

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