GENERAL INFO

Title: 000018198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15650
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: -384.509180192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 0.3618 -1.5413 1.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3412 -45.9879 -45.3085 5.2692 -1.9272 -0.2279

JOB |

Energies

Energy Value Units
SCF Done: -384.509189064 Eh
Zero-point correction 0.146484 Eh
Thermal correction to Energy 0.156882 Eh
Thermal correction to Enthalpy 0.157826 Eh
Thermal correction to Gibbs Free Energy 0.109996 Eh
Sum of electronic and zero-point Energies -384.362705 Eh
Sum of electronic and thermal Energies -384.352307 Eh
Sum of electronic and thermal Enthalpies -384.351363 Eh
Sum of electronic and thermal Free Energies -384.399193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -1.5709 0.1973 1.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3354 -45.2478 -46.0445 -3.6849 -4.2382 -0.0029

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