GENERAL INFO

Title: 000106743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86383
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: -427.179074256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2613 -1.0125 -1.0010 1.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6226 -63.3496 -60.0630 -5.5536 -3.2545 -1.7188

JOB |

Energies

Energy Value Units
SCF Done: -427.179075018 Eh
Zero-point correction 0.229929 Eh
Thermal correction to Energy 0.241235 Eh
Thermal correction to Enthalpy 0.242180 Eh
Thermal correction to Gibbs Free Energy 0.193478 Eh
Sum of electronic and zero-point Energies -426.949146 Eh
Sum of electronic and thermal Energies -426.937840 Eh
Sum of electronic and thermal Enthalpies -426.936895 Eh
Sum of electronic and thermal Free Energies -426.985597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2361 1.0327 1.0118 1.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2538 -63.5246 -60.1709 5.5615 3.2764 -1.8437

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