GENERAL INFO

Title: 000118104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90343
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: -384.583318751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1043 0.0393 -0.3895 2.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4534 -52.3467 -46.0878 8.4058 -0.1294 0.0388

JOB |

Energies

Energy Value Units
SCF Done: -384.583330673 Eh
Zero-point correction 0.149241 Eh
Thermal correction to Energy 0.157749 Eh
Thermal correction to Enthalpy 0.158693 Eh
Thermal correction to Gibbs Free Energy 0.116224 Eh
Sum of electronic and zero-point Energies -384.434090 Eh
Sum of electronic and thermal Energies -384.425582 Eh
Sum of electronic and thermal Enthalpies -384.424638 Eh
Sum of electronic and thermal Free Energies -384.467106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0990 -0.1279 -0.3999 2.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7980 -53.1417 -46.0863 8.3508 0.3596 -0.2874

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