GENERAL INFO

Title: 000113496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87579
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: -466.414236361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6354 -0.0518 -1.3627 1.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7089 -68.5539 -67.6567 0.0063 -2.2213 -3.9997

JOB |

Energies

Energy Value Units
SCF Done: -466.414129442 Eh
Zero-point correction 0.258947 Eh
Thermal correction to Energy 0.270642 Eh
Thermal correction to Enthalpy 0.271586 Eh
Thermal correction to Gibbs Free Energy 0.223344 Eh
Sum of electronic and zero-point Energies -466.155183 Eh
Sum of electronic and thermal Energies -466.143488 Eh
Sum of electronic and thermal Enthalpies -466.142543 Eh
Sum of electronic and thermal Free Energies -466.190786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6028 0.0509 -1.3773 1.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5798 -68.1067 -68.2902 0.2685 -2.4115 -3.9626

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