GENERAL INFO

Title: 000201683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -696.209477420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0771 0.5777 0.4995 2.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8927 -98.7093 -98.5494 -4.9352 5.2717 -2.8630

JOB |

Energies

Energy Value Units
SCF Done: -696.209436521 Eh
Zero-point correction 0.328271 Eh
Thermal correction to Energy 0.346640 Eh
Thermal correction to Enthalpy 0.347585 Eh
Thermal correction to Gibbs Free Energy 0.279202 Eh
Sum of electronic and zero-point Energies -695.881165 Eh
Sum of electronic and thermal Energies -695.862796 Eh
Sum of electronic and thermal Enthalpies -695.861852 Eh
Sum of electronic and thermal Free Energies -695.930235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0791 0.3235 0.6854 2.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9484 -96.5596 -100.6500 -6.7334 2.7381 -2.0150

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