GENERAL INFO

Title: 000053131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -774.413630716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4827 -0.8309 1.3435 1.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2183 -110.5718 -111.1253 1.4323 2.4070 -6.1377

JOB |

Energies

Energy Value Units
SCF Done: -774.413631377 Eh
Zero-point correction 0.370813 Eh
Thermal correction to Energy 0.389327 Eh
Thermal correction to Enthalpy 0.390272 Eh
Thermal correction to Gibbs Free Energy 0.321327 Eh
Sum of electronic and zero-point Energies -774.042818 Eh
Sum of electronic and thermal Energies -774.024304 Eh
Sum of electronic and thermal Enthalpies -774.023360 Eh
Sum of electronic and thermal Free Energies -774.092304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4653 0.8372 1.3457 1.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3407 -110.5393 -111.2217 1.2727 -2.6654 6.0837

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