GENERAL INFO

Title: 000081241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50102
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: -384.497067757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2513 -0.7693 1.8259 2.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8512 -47.6790 -45.7989 -2.5399 -2.7742 -0.0564

JOB |

Energies

Energy Value Units
SCF Done: -384.497027995 Eh
Zero-point correction 0.148510 Eh
Thermal correction to Energy 0.157383 Eh
Thermal correction to Enthalpy 0.158327 Eh
Thermal correction to Gibbs Free Energy 0.113489 Eh
Sum of electronic and zero-point Energies -384.348518 Eh
Sum of electronic and thermal Energies -384.339645 Eh
Sum of electronic and thermal Enthalpies -384.338701 Eh
Sum of electronic and thermal Free Energies -384.383539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2511 0.9648 1.7308 2.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7733 -47.6332 -45.9095 -2.2012 2.9950 0.1701

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