GENERAL INFO

Title: 000228306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O
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: -466.453107976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2793 2.5620 -2.4216 3.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4471 -74.8510 -71.5323 -0.4039 -0.3998 5.9909

JOB |

Energies

Energy Value Units
SCF Done: -466.453123987 Eh
Zero-point correction 0.258288 Eh
Thermal correction to Energy 0.270742 Eh
Thermal correction to Enthalpy 0.271686 Eh
Thermal correction to Gibbs Free Energy 0.220040 Eh
Sum of electronic and zero-point Energies -466.194836 Eh
Sum of electronic and thermal Energies -466.182382 Eh
Sum of electronic and thermal Enthalpies -466.181438 Eh
Sum of electronic and thermal Free Energies -466.233084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0923 -2.4918 -2.5075 3.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4882 -74.7958 -71.7861 0.1298 0.8516 -6.1956

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