GENERAL INFO

Title: 000061016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -427.166568537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1054 -3.0503 -0.8122 3.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4747 -68.4970 -61.3810 -6.6662 -2.0852 0.4877

JOB |

Energies

Energy Value Units
SCF Done: -427.166590063 Eh
Zero-point correction 0.226103 Eh
Thermal correction to Energy 0.239087 Eh
Thermal correction to Enthalpy 0.240031 Eh
Thermal correction to Gibbs Free Energy 0.185554 Eh
Sum of electronic and zero-point Energies -426.940488 Eh
Sum of electronic and thermal Energies -426.927504 Eh
Sum of electronic and thermal Enthalpies -426.926559 Eh
Sum of electronic and thermal Free Energies -426.981036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1260 -3.1266 0.4298 3.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3800 -68.5400 -61.5903 6.8939 -1.2943 -1.3802

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