GENERAL INFO

Title: 000093024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59582
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: -541.572711894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0104 1.5495 1.8644 2.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1841 -69.3877 -76.7939 -8.6460 -1.9002 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -541.572709737 Eh
Zero-point correction 0.261683 Eh
Thermal correction to Energy 0.275221 Eh
Thermal correction to Enthalpy 0.276166 Eh
Thermal correction to Gibbs Free Energy 0.222666 Eh
Sum of electronic and zero-point Energies -541.311027 Eh
Sum of electronic and thermal Energies -541.297488 Eh
Sum of electronic and thermal Enthalpies -541.296544 Eh
Sum of electronic and thermal Free Energies -541.350044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0134 -1.4654 -1.9295 2.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2740 -69.4381 -76.7779 8.4484 2.1177 0.3413

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