GENERAL INFO

Title: 000066419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 3
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: -923.585416582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5184 3.7982 1.7476 4.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9715 -130.8102 -125.3046 27.8219 -4.9038 -0.5190

JOB |

Energies

Energy Value Units
SCF Done: -923.585422659 Eh
Zero-point correction 0.360380 Eh
Thermal correction to Energy 0.379061 Eh
Thermal correction to Enthalpy 0.380005 Eh
Thermal correction to Gibbs Free Energy 0.314862 Eh
Sum of electronic and zero-point Energies -923.225042 Eh
Sum of electronic and thermal Energies -923.206362 Eh
Sum of electronic and thermal Enthalpies -923.205418 Eh
Sum of electronic and thermal Free Energies -923.270560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5105 -3.8258 -1.6981 4.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5313 -131.0467 -125.2182 -28.2547 5.1289 -0.4291

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