GENERAL INFO

Title: 000081259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50147
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: -848.414722694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2025 -0.2256 -2.2512 2.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8734 -114.1768 -117.5462 -5.0876 4.7895 8.1143

JOB |

Energies

Energy Value Units
SCF Done: -848.414626482 Eh
Zero-point correction 0.351742 Eh
Thermal correction to Energy 0.371397 Eh
Thermal correction to Enthalpy 0.372342 Eh
Thermal correction to Gibbs Free Energy 0.304597 Eh
Sum of electronic and zero-point Energies -848.062885 Eh
Sum of electronic and thermal Energies -848.043229 Eh
Sum of electronic and thermal Enthalpies -848.042285 Eh
Sum of electronic and thermal Free Energies -848.110029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2664 -0.3553 2.1984 2.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3830 -113.7946 -118.6930 4.6936 4.5416 -8.4452

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