GENERAL INFO

Title: 000023049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16330
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: -466.437770657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7202 1.4660 -0.1555 1.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6213 -68.9166 -68.3098 -4.9353 0.4559 0.0829

JOB |

Energies

Energy Value Units
SCF Done: -466.437725185 Eh
Zero-point correction 0.260052 Eh
Thermal correction to Energy 0.271372 Eh
Thermal correction to Enthalpy 0.272316 Eh
Thermal correction to Gibbs Free Energy 0.224020 Eh
Sum of electronic and zero-point Energies -466.177673 Eh
Sum of electronic and thermal Energies -466.166354 Eh
Sum of electronic and thermal Enthalpies -466.165409 Eh
Sum of electronic and thermal Free Energies -466.213705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6891 -1.4891 -0.0089 1.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4054 -69.2432 -68.2999 -4.9819 0.0306 0.0446

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