GENERAL INFO

Title: 000007838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5796
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: -384.486657460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1583 3.4565 -0.9732 3.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5312 -52.1466 -45.3376 -7.4182 -0.9244 0.2685

JOB |

Energies

Energy Value Units
SCF Done: -384.486666221 Eh
Zero-point correction 0.147396 Eh
Thermal correction to Energy 0.156633 Eh
Thermal correction to Enthalpy 0.157577 Eh
Thermal correction to Gibbs Free Energy 0.112048 Eh
Sum of electronic and zero-point Energies -384.339270 Eh
Sum of electronic and thermal Energies -384.330033 Eh
Sum of electronic and thermal Enthalpies -384.329089 Eh
Sum of electronic and thermal Free Energies -384.374618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1098 3.5883 -0.1766 3.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2103 -52.2146 -45.6718 -6.8252 -2.4597 -1.4439

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