GENERAL INFO

Title: 000225295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O2
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: -384.526158586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8305 -0.1695 1.2190 1.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8021 -49.4692 -50.4262 1.4727 -11.5486 1.0252

JOB |

Energies

Energy Value Units
SCF Done: -384.526135742 Eh
Zero-point correction 0.146195 Eh
Thermal correction to Energy 0.155280 Eh
Thermal correction to Enthalpy 0.156224 Eh
Thermal correction to Gibbs Free Energy 0.110908 Eh
Sum of electronic and zero-point Energies -384.379941 Eh
Sum of electronic and thermal Energies -384.370856 Eh
Sum of electronic and thermal Enthalpies -384.369912 Eh
Sum of electronic and thermal Free Energies -384.415228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9592 1.1333 0.0063 1.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8973 -47.8378 -49.2450 -11.0040 -0.0268 -0.0302

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