GENERAL INFO

Title: 000140751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72447
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: -309.374729279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1159 0.7709 0.8210 2.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8744 -42.7529 -43.3669 -3.0694 -1.7275 -2.4140

JOB |

Energies

Energy Value Units
SCF Done: -309.374734724 Eh
Zero-point correction 0.142527 Eh
Thermal correction to Energy 0.151118 Eh
Thermal correction to Enthalpy 0.152063 Eh
Thermal correction to Gibbs Free Energy 0.109300 Eh
Sum of electronic and zero-point Energies -309.232208 Eh
Sum of electronic and thermal Energies -309.223616 Eh
Sum of electronic and thermal Enthalpies -309.222672 Eh
Sum of electronic and thermal Free Energies -309.265435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0848 -0.8091 0.8629 2.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4329 -42.8717 -43.5053 -2.9024 1.6003 2.5200

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