GENERAL INFO

Title: 000082680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52128
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: -384.579277250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4587 0.3758 1.5738 1.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4903 -45.9015 -53.5628 1.9825 5.3740 0.7782

JOB |

Energies

Energy Value Units
SCF Done: -384.579259327 Eh
Zero-point correction 0.147284 Eh
Thermal correction to Energy 0.157107 Eh
Thermal correction to Enthalpy 0.158051 Eh
Thermal correction to Gibbs Free Energy 0.111233 Eh
Sum of electronic and zero-point Energies -384.431975 Eh
Sum of electronic and thermal Energies -384.422152 Eh
Sum of electronic and thermal Enthalpies -384.421208 Eh
Sum of electronic and thermal Free Energies -384.468026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2355 0.1101 -1.6614 1.6816

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1208 -47.0630 -53.8134 1.0806 -4.6596 1.6502

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