GENERAL INFO

Title: 000000698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -848.445953685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2261 4.0502 1.2622 4.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8300 -116.6487 -116.0389 -2.0686 0.0024 2.6009

JOB |

Energies

Energy Value Units
SCF Done: -848.445958848 Eh
Zero-point correction 0.357272 Eh
Thermal correction to Energy 0.374431 Eh
Thermal correction to Enthalpy 0.375376 Eh
Thermal correction to Gibbs Free Energy 0.313535 Eh
Sum of electronic and zero-point Energies -848.088686 Eh
Sum of electronic and thermal Energies -848.071527 Eh
Sum of electronic and thermal Enthalpies -848.070583 Eh
Sum of electronic and thermal Free Energies -848.132424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2401 4.0677 1.1897 4.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6969 -116.6593 -116.1810 -1.8459 0.2973 2.5113

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