GENERAL INFO

Title: 000287948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184540
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: -384.544644188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4995 1.3798 0.4775 1.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5705 -45.7433 -52.1317 -2.8978 2.0370 0.7215

JOB |

Energies

Energy Value Units
SCF Done: -384.544563928 Eh
Zero-point correction 0.148893 Eh
Thermal correction to Energy 0.157435 Eh
Thermal correction to Enthalpy 0.158380 Eh
Thermal correction to Gibbs Free Energy 0.115476 Eh
Sum of electronic and zero-point Energies -384.395671 Eh
Sum of electronic and thermal Energies -384.387129 Eh
Sum of electronic and thermal Enthalpies -384.386184 Eh
Sum of electronic and thermal Free Energies -384.429088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7220 -1.2763 -0.4804 1.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6961 -46.4171 -52.1425 2.3294 -1.7620 1.1695

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