GENERAL INFO

Title: 000246061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H36O2
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: -970.998220168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8602 -0.1940 -1.6453 1.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4875 -141.0798 -149.0958 -0.4136 -3.0683 -1.2590

JOB |

Energies

Energy Value Units
SCF Done: -970.998168899 Eh
Zero-point correction 0.531840 Eh
Thermal correction to Energy 0.554681 Eh
Thermal correction to Enthalpy 0.555625 Eh
Thermal correction to Gibbs Free Energy 0.477609 Eh
Sum of electronic and zero-point Energies -970.466328 Eh
Sum of electronic and thermal Energies -970.443488 Eh
Sum of electronic and thermal Enthalpies -970.442544 Eh
Sum of electronic and thermal Free Energies -970.520560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8552 1.1593 1.1873 1.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4588 -144.7276 -145.4633 -2.0632 -2.2259 -4.1908

Report data Creative Commons License
This HTML file Creative Commons License