GENERAL INFO

Title: 000093012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.363822528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4310 1.1524 -0.6645 1.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9815 -66.0237 -69.6614 4.3062 -1.9194 1.5505

JOB |

Energies

Energy Value Units
SCF Done: -466.363838332 Eh
Zero-point correction 0.254120 Eh
Thermal correction to Energy 0.268458 Eh
Thermal correction to Enthalpy 0.269402 Eh
Thermal correction to Gibbs Free Energy 0.212725 Eh
Sum of electronic and zero-point Energies -466.109718 Eh
Sum of electronic and thermal Energies -466.095380 Eh
Sum of electronic and thermal Enthalpies -466.094436 Eh
Sum of electronic and thermal Free Energies -466.151113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4542 -1.1379 -0.6742 1.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2305 -65.6533 -69.6499 4.2885 2.0316 -1.3957

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