GENERAL INFO

Title: 000106803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109111
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: -848.378112021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3830 1.0099 -0.2220 1.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5853 -120.6552 -121.8511 7.8485 3.3186 1.9042

JOB |

Energies

Energy Value Units
SCF Done: -848.378055558 Eh
Zero-point correction 0.350934 Eh
Thermal correction to Energy 0.371002 Eh
Thermal correction to Enthalpy 0.371946 Eh
Thermal correction to Gibbs Free Energy 0.302331 Eh
Sum of electronic and zero-point Energies -848.027122 Eh
Sum of electronic and thermal Energies -848.007054 Eh
Sum of electronic and thermal Enthalpies -848.006110 Eh
Sum of electronic and thermal Free Energies -848.075724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3020 0.9571 0.4566 1.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7798 -118.5842 -122.8467 -10.0476 0.3828 -1.2996

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