GENERAL INFO

Title: 000224241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O
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: -310.611080164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5964 1.8526 -1.0303 2.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0328 -44.9095 -44.9699 -0.3735 0.2395 1.9287

JOB |

Energies

Energy Value Units
SCF Done: -310.611061108 Eh
Zero-point correction 0.167810 Eh
Thermal correction to Energy 0.176080 Eh
Thermal correction to Enthalpy 0.177024 Eh
Thermal correction to Gibbs Free Energy 0.134890 Eh
Sum of electronic and zero-point Energies -310.443251 Eh
Sum of electronic and thermal Energies -310.434981 Eh
Sum of electronic and thermal Enthalpies -310.434037 Eh
Sum of electronic and thermal Free Energies -310.476171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5781 1.9019 0.9474 2.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9895 -45.0300 -44.8994 0.2713 0.2485 -2.0009

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