GENERAL INFO

Title: 000253828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O
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: -659.129061246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2439 -1.8058 -0.5071 2.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4248 -107.0364 -93.4691 6.9897 0.4874 0.4454

JOB |

Energies

Energy Value Units
SCF Done: -659.129073494 Eh
Zero-point correction 0.332931 Eh
Thermal correction to Energy 0.349192 Eh
Thermal correction to Enthalpy 0.350136 Eh
Thermal correction to Gibbs Free Energy 0.288314 Eh
Sum of electronic and zero-point Energies -658.796142 Eh
Sum of electronic and thermal Energies -658.779882 Eh
Sum of electronic and thermal Enthalpies -658.778937 Eh
Sum of electronic and thermal Free Energies -658.840759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2287 -1.8323 -0.4457 2.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2878 -107.0501 -93.5256 6.8486 0.2422 0.8998

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