GENERAL INFO

Title: 000007343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4503
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: -384.582684762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7459 -1.9999 0.0003 2.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1973 -52.7827 -48.9159 -2.3208 0.0002 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -384.582680791 Eh
Zero-point correction 0.147909 Eh
Thermal correction to Energy 0.157564 Eh
Thermal correction to Enthalpy 0.158508 Eh
Thermal correction to Gibbs Free Energy 0.112229 Eh
Sum of electronic and zero-point Energies -384.434772 Eh
Sum of electronic and thermal Energies -384.425117 Eh
Sum of electronic and thermal Enthalpies -384.424173 Eh
Sum of electronic and thermal Free Energies -384.470452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7309 2.0054 0.0003 2.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2864 -53.0397 -48.9159 -2.4206 -0.0001 -0.0008

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