GENERAL INFO

Title: 000283769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O2
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: -966.185755638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2497 -1.3761 0.8899 2.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5881 -137.8358 -130.8297 -8.5456 -2.7789 2.3428

JOB |

Energies

Energy Value Units
SCF Done: -966.185730222 Eh
Zero-point correction 0.432950 Eh
Thermal correction to Energy 0.456992 Eh
Thermal correction to Enthalpy 0.457936 Eh
Thermal correction to Gibbs Free Energy 0.377409 Eh
Sum of electronic and zero-point Energies -965.752780 Eh
Sum of electronic and thermal Energies -965.728738 Eh
Sum of electronic and thermal Enthalpies -965.727794 Eh
Sum of electronic and thermal Free Energies -965.808321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0922 1.9510 -0.6573 2.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9937 -144.5877 -131.5679 -0.8599 3.1984 -1.6836

Report data Creative Commons License
This HTML file Creative Commons License