GENERAL INFO

Title: 000287585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O
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: -886.276494209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2472 1.9037 2.2921 2.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3968 -120.5854 -124.7640 7.2233 -1.3671 -5.7511

JOB |

Energies

Energy Value Units
SCF Done: -886.276301149 Eh
Zero-point correction 0.345185 Eh
Thermal correction to Energy 0.364289 Eh
Thermal correction to Enthalpy 0.365233 Eh
Thermal correction to Gibbs Free Energy 0.294482 Eh
Sum of electronic and zero-point Energies -885.931116 Eh
Sum of electronic and thermal Energies -885.912012 Eh
Sum of electronic and thermal Enthalpies -885.911068 Eh
Sum of electronic and thermal Free Energies -885.981819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3915 -2.0486 2.1421 2.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5033 -122.9229 -123.9557 7.7089 2.6802 5.2333

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