GENERAL INFO

Title: 000107510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84977
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: -848.435552731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0530 -1.1902 -2.2307 2.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9081 -116.7487 -122.9584 -20.5948 -8.6960 -6.3266

JOB |

Energies

Energy Value Units
SCF Done: -848.435558840 Eh
Zero-point correction 0.357444 Eh
Thermal correction to Energy 0.374693 Eh
Thermal correction to Enthalpy 0.375638 Eh
Thermal correction to Gibbs Free Energy 0.312611 Eh
Sum of electronic and zero-point Energies -848.078115 Eh
Sum of electronic and thermal Energies -848.060866 Eh
Sum of electronic and thermal Enthalpies -848.059921 Eh
Sum of electronic and thermal Free Energies -848.122948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0266 1.1571 -2.2603 2.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1883 -117.0891 -123.2867 -20.3057 8.9950 6.3742

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