GENERAL INFO

Title: 000016778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -427.161699841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6502 -2.2876 1.2708 3.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4742 -63.7708 -60.9568 10.0373 -6.6507 0.4688

JOB |

Energies

Energy Value Units
SCF Done: -427.161695079 Eh
Zero-point correction 0.226421 Eh
Thermal correction to Energy 0.239298 Eh
Thermal correction to Enthalpy 0.240243 Eh
Thermal correction to Gibbs Free Energy 0.185081 Eh
Sum of electronic and zero-point Energies -426.935274 Eh
Sum of electronic and thermal Energies -426.922397 Eh
Sum of electronic and thermal Enthalpies -426.921452 Eh
Sum of electronic and thermal Free Energies -426.976614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6822 2.2525 1.2911 3.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8255 -63.5653 -61.1024 9.9533 6.8428 -0.5029

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