GENERAL INFO

Title: 000231779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O
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: -924.316824475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3206 2.4289 -2.1277 3.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6719 -128.2890 -133.6400 3.6115 -6.4066 0.7878

JOB |

Energies

Energy Value Units
SCF Done: -924.316815549 Eh
Zero-point correction 0.349615 Eh
Thermal correction to Energy 0.369175 Eh
Thermal correction to Enthalpy 0.370119 Eh
Thermal correction to Gibbs Free Energy 0.297259 Eh
Sum of electronic and zero-point Energies -923.967200 Eh
Sum of electronic and thermal Energies -923.947641 Eh
Sum of electronic and thermal Enthalpies -923.946697 Eh
Sum of electronic and thermal Free Energies -924.019556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4281 -2.1668 -2.3764 3.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6056 -128.5409 -133.5417 1.9957 7.2569 -0.7424

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