GENERAL INFO

Title: 000074879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -619.874286753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2222 -1.7714 -1.7540 3.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1215 -86.9994 -94.8044 -7.1346 -7.2963 -0.9542

JOB |

Energies

Energy Value Units
SCF Done: -619.874292999 Eh
Zero-point correction 0.299776 Eh
Thermal correction to Energy 0.316794 Eh
Thermal correction to Enthalpy 0.317738 Eh
Thermal correction to Gibbs Free Energy 0.256270 Eh
Sum of electronic and zero-point Energies -619.574517 Eh
Sum of electronic and thermal Energies -619.557499 Eh
Sum of electronic and thermal Enthalpies -619.556555 Eh
Sum of electronic and thermal Free Energies -619.618023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2036 1.9497 1.5799 3.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1692 -86.8086 -95.0837 7.7753 6.5221 -2.1452

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