GENERAL INFO

Title: 000038933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24626
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: -384.589582375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1671 0.3214 -1.2301 1.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2672 -47.2651 -53.1329 0.5223 -0.2052 2.1455

JOB |

Energies

Energy Value Units
SCF Done: -384.589574978 Eh
Zero-point correction 0.147567 Eh
Thermal correction to Energy 0.157294 Eh
Thermal correction to Enthalpy 0.158238 Eh
Thermal correction to Gibbs Free Energy 0.111690 Eh
Sum of electronic and zero-point Energies -384.442008 Eh
Sum of electronic and thermal Energies -384.432281 Eh
Sum of electronic and thermal Enthalpies -384.431337 Eh
Sum of electronic and thermal Free Energies -384.477885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1637 -0.7616 -1.0190 1.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2256 -48.6975 -51.7016 -0.1192 -0.2296 -3.2883

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