GENERAL INFO

Title: 000009246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8165
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: -309.406255471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5283 0.1137 1.9885 2.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1239 -39.7564 -43.9977 0.0539 4.0246 -0.2428

JOB |

Energies

Energy Value Units
SCF Done: -309.406241272 Eh
Zero-point correction 0.148182 Eh
Thermal correction to Energy 0.154418 Eh
Thermal correction to Enthalpy 0.155362 Eh
Thermal correction to Gibbs Free Energy 0.118366 Eh
Sum of electronic and zero-point Energies -309.258059 Eh
Sum of electronic and thermal Energies -309.251824 Eh
Sum of electronic and thermal Enthalpies -309.250880 Eh
Sum of electronic and thermal Free Energies -309.287875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5215 0.0776 -1.9953 2.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2287 -39.7548 -43.9965 0.0720 4.1108 0.1365

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