GENERAL INFO

Title: 000019707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15362
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: -384.571841759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6982 4.5996 0.0369 5.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7516 -52.2021 -46.4314 -5.9977 -0.0767 -0.0708

JOB |

Energies

Energy Value Units
SCF Done: -384.571845208 Eh
Zero-point correction 0.146831 Eh
Thermal correction to Energy 0.155884 Eh
Thermal correction to Enthalpy 0.156828 Eh
Thermal correction to Gibbs Free Energy 0.112360 Eh
Sum of electronic and zero-point Energies -384.425015 Eh
Sum of electronic and thermal Energies -384.415962 Eh
Sum of electronic and thermal Enthalpies -384.415017 Eh
Sum of electronic and thermal Free Energies -384.459486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6160 4.6470 0.0001 5.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0114 -52.9890 -46.4306 -6.6217 -0.0065 0.0031

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