GENERAL INFO

Title: 000117549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -465.247229940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0959 -3.2499 -1.6158 3.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8144 -72.0548 -67.9047 -7.9320 -1.1906 -3.9786

JOB |

Energies

Energy Value Units
SCF Done: -465.247193703 Eh
Zero-point correction 0.235116 Eh
Thermal correction to Energy 0.247481 Eh
Thermal correction to Enthalpy 0.248425 Eh
Thermal correction to Gibbs Free Energy 0.194629 Eh
Sum of electronic and zero-point Energies -465.012078 Eh
Sum of electronic and thermal Energies -464.999713 Eh
Sum of electronic and thermal Enthalpies -464.998769 Eh
Sum of electronic and thermal Free Energies -465.052565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1126 3.2472 1.6204 3.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7668 -71.1351 -67.8474 8.6419 1.6076 -3.7197

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