GENERAL INFO

Title: 000145399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.215939984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9255 -0.3145 0.0537 0.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3787 -66.7030 -69.3828 3.4027 0.1623 0.3989

JOB |

Energies

Energy Value Units
SCF Done: -465.215952580 Eh
Zero-point correction 0.238029 Eh
Thermal correction to Energy 0.248499 Eh
Thermal correction to Enthalpy 0.249443 Eh
Thermal correction to Gibbs Free Energy 0.201921 Eh
Sum of electronic and zero-point Energies -464.977924 Eh
Sum of electronic and thermal Energies -464.967454 Eh
Sum of electronic and thermal Enthalpies -464.966510 Eh
Sum of electronic and thermal Free Energies -465.014032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9455 -0.2029 -0.1512 0.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9415 -67.2737 -69.2753 -2.7394 -0.9702 0.6568

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