GENERAL INFO

Title: 000107493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84997
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: -466.406560106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7536 1.1399 0.6265 2.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5396 -70.1580 -65.9778 4.7605 3.1475 -0.1306

JOB |

Energies

Energy Value Units
SCF Done: -466.406612418 Eh
Zero-point correction 0.258358 Eh
Thermal correction to Energy 0.269729 Eh
Thermal correction to Enthalpy 0.270673 Eh
Thermal correction to Gibbs Free Energy 0.222658 Eh
Sum of electronic and zero-point Energies -466.148255 Eh
Sum of electronic and thermal Energies -466.136883 Eh
Sum of electronic and thermal Enthalpies -466.135939 Eh
Sum of electronic and thermal Free Energies -466.183954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7214 1.2462 -0.5025 2.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2350 -70.5541 -65.9649 -5.2458 2.6723 -0.1354

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