GENERAL INFO

Title: 000019543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15457
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: -309.422466940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7178 0.7078 -2.7463 2.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1380 -41.9448 -47.2376 -0.3359 5.0383 0.8972

JOB |

Energies

Energy Value Units
SCF Done: -309.422489148 Eh
Zero-point correction 0.142580 Eh
Thermal correction to Energy 0.151348 Eh
Thermal correction to Enthalpy 0.152292 Eh
Thermal correction to Gibbs Free Energy 0.108645 Eh
Sum of electronic and zero-point Energies -309.279909 Eh
Sum of electronic and thermal Energies -309.271141 Eh
Sum of electronic and thermal Enthalpies -309.270197 Eh
Sum of electronic and thermal Free Energies -309.313844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7751 -2.0996 1.8839 2.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1307 -44.5621 -44.7224 -4.2656 2.3960 2.9892

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