GENERAL INFO

Title: 000107546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84948
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: -384.594437731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8175 0.9395 0.4429 2.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8100 -50.2045 -49.7612 6.5518 0.6203 -0.9352

JOB |

Energies

Energy Value Units
SCF Done: -384.594442270 Eh
Zero-point correction 0.148553 Eh
Thermal correction to Energy 0.157987 Eh
Thermal correction to Enthalpy 0.158931 Eh
Thermal correction to Gibbs Free Energy 0.113945 Eh
Sum of electronic and zero-point Energies -384.445889 Eh
Sum of electronic and thermal Energies -384.436456 Eh
Sum of electronic and thermal Enthalpies -384.435511 Eh
Sum of electronic and thermal Free Energies -384.480497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5611 1.3375 -0.3946 2.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4026 -53.0023 -49.7169 -4.3537 0.7736 0.9260

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