GENERAL INFO

Title: 000182195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 2
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: -541.592464105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0004 -0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9126 -73.4492 -80.2829 -4.0778 -12.2876 -7.6596

JOB |

Energies

Energy Value Units
SCF Done: -541.592535095 Eh
Zero-point correction 0.258460 Eh
Thermal correction to Energy 0.273916 Eh
Thermal correction to Enthalpy 0.274861 Eh
Thermal correction to Gibbs Free Energy 0.215671 Eh
Sum of electronic and zero-point Energies -541.334075 Eh
Sum of electronic and thermal Energies -541.318619 Eh
Sum of electronic and thermal Enthalpies -541.317675 Eh
Sum of electronic and thermal Free Energies -541.376864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0004 -0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3051 -73.3517 -81.9854 -3.3455 -11.6262 -8.2403

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