GENERAL INFO

Title: 000008858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 1
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: -309.434207572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1096 -2.5125 -0.5121 3.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8128 -44.2443 -43.8537 5.0932 0.6231 -0.7576

JOB |

Energies

Energy Value Units
SCF Done: -309.434232263 Eh
Zero-point correction 0.142488 Eh
Thermal correction to Energy 0.150689 Eh
Thermal correction to Enthalpy 0.151633 Eh
Thermal correction to Gibbs Free Energy 0.109739 Eh
Sum of electronic and zero-point Energies -309.291744 Eh
Sum of electronic and thermal Energies -309.283543 Eh
Sum of electronic and thermal Enthalpies -309.282599 Eh
Sum of electronic and thermal Free Energies -309.324493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9531 -2.6844 -0.0572 3.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2684 -44.8913 -43.6494 -4.8219 -0.2530 -0.1180

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