GENERAL INFO

Title: 000237186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34O2
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: -969.777991482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0783 -1.0337 2.4818 3.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1458 -142.4178 -140.0209 -11.1003 -7.2670 0.1411

JOB |

Energies

Energy Value Units
SCF Done: -969.777947849 Eh
Zero-point correction 0.507413 Eh
Thermal correction to Energy 0.530329 Eh
Thermal correction to Enthalpy 0.531273 Eh
Thermal correction to Gibbs Free Energy 0.458079 Eh
Sum of electronic and zero-point Energies -969.270535 Eh
Sum of electronic and thermal Energies -969.247619 Eh
Sum of electronic and thermal Enthalpies -969.246675 Eh
Sum of electronic and thermal Free Energies -969.319869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0945 1.0716 2.4518 3.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2214 -142.5515 -139.9768 -11.2250 7.5150 -0.0071

Report data Creative Commons License
This HTML file Creative Commons License