GENERAL INFO

Title: 000069949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49503
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: -384.586446637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5444 -0.2011 3.5246 4.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1602 -48.4982 -48.7110 5.9380 1.2466 -2.3138

JOB |

Energies

Energy Value Units
SCF Done: -384.586453078 Eh
Zero-point correction 0.146375 Eh
Thermal correction to Energy 0.156485 Eh
Thermal correction to Enthalpy 0.157429 Eh
Thermal correction to Gibbs Free Energy 0.110471 Eh
Sum of electronic and zero-point Energies -384.440078 Eh
Sum of electronic and thermal Energies -384.429968 Eh
Sum of electronic and thermal Enthalpies -384.429024 Eh
Sum of electronic and thermal Free Energies -384.475982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6545 -0.1009 -3.4469 4.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9681 -47.1165 -50.3744 -5.2311 1.5044 2.3165

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