GENERAL INFO

Title: 000112657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87968
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: -427.152509152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1071 1.8606 0.4061 1.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6804 -67.3696 -60.4754 -8.9752 0.2224 1.3617

JOB |

Energies

Energy Value Units
SCF Done: -427.152486579 Eh
Zero-point correction 0.227152 Eh
Thermal correction to Energy 0.239939 Eh
Thermal correction to Enthalpy 0.240883 Eh
Thermal correction to Gibbs Free Energy 0.186734 Eh
Sum of electronic and zero-point Energies -426.925335 Eh
Sum of electronic and thermal Energies -426.912548 Eh
Sum of electronic and thermal Enthalpies -426.911604 Eh
Sum of electronic and thermal Free Energies -426.965753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1129 -1.8976 -0.1564 1.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5948 -65.9052 -61.8759 -8.4565 -2.7782 -3.1247

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