GENERAL INFO

Title: 000074095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41651
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: -384.574334749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5039 0.0870 -1.7786 1.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7101 -42.4469 -52.5649 -2.9025 -1.8561 -0.7852

JOB |

Energies

Energy Value Units
SCF Done: -384.574379324 Eh
Zero-point correction 0.147869 Eh
Thermal correction to Energy 0.157583 Eh
Thermal correction to Enthalpy 0.158527 Eh
Thermal correction to Gibbs Free Energy 0.110962 Eh
Sum of electronic and zero-point Energies -384.426510 Eh
Sum of electronic and thermal Energies -384.416797 Eh
Sum of electronic and thermal Enthalpies -384.415852 Eh
Sum of electronic and thermal Free Energies -384.463418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5708 -0.5896 -1.6589 1.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7237 -43.8967 -51.9648 -2.8363 3.0952 -1.8773

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