GENERAL INFO

Title: 000279274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175547
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: -924.279754283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2610 0.0201 -1.8676 1.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4905 -130.2896 -134.6554 -4.2149 -4.1086 6.0515

JOB |

Energies

Energy Value Units
SCF Done: -924.279686410 Eh
Zero-point correction 0.351343 Eh
Thermal correction to Energy 0.370534 Eh
Thermal correction to Enthalpy 0.371478 Eh
Thermal correction to Gibbs Free Energy 0.302183 Eh
Sum of electronic and zero-point Energies -923.928344 Eh
Sum of electronic and thermal Energies -923.909152 Eh
Sum of electronic and thermal Enthalpies -923.908208 Eh
Sum of electronic and thermal Free Energies -923.977504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1535 -0.3357 -1.8493 1.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6600 -128.4764 -136.0764 -4.4596 -4.2283 4.9231

Report data Creative Commons License
This HTML file Creative Commons License