GENERAL INFO

Title: 000190237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116556
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: -466.409267363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0376 -1.5534 1.6441 2.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8597 -71.6548 -69.6541 4.0130 -4.0415 3.4063

JOB |

Energies

Energy Value Units
SCF Done: -466.409283513 Eh
Zero-point correction 0.258317 Eh
Thermal correction to Energy 0.270132 Eh
Thermal correction to Enthalpy 0.271077 Eh
Thermal correction to Gibbs Free Energy 0.221706 Eh
Sum of electronic and zero-point Energies -466.150966 Eh
Sum of electronic and thermal Energies -466.139151 Eh
Sum of electronic and thermal Enthalpies -466.138207 Eh
Sum of electronic and thermal Free Energies -466.187578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9984 1.4543 1.7552 2.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7675 -71.4183 -70.2582 3.7395 4.3505 -3.7181

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