GENERAL INFO

Title: 000288360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184236
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: -969.763743934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8553 -0.2054 1.4759 1.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6494 -138.8559 -140.1222 -2.5926 8.1965 4.6677

JOB |

Energies

Energy Value Units
SCF Done: -969.763704235 Eh
Zero-point correction 0.505597 Eh
Thermal correction to Energy 0.529556 Eh
Thermal correction to Enthalpy 0.530501 Eh
Thermal correction to Gibbs Free Energy 0.455159 Eh
Sum of electronic and zero-point Energies -969.258107 Eh
Sum of electronic and thermal Energies -969.234148 Eh
Sum of electronic and thermal Enthalpies -969.233204 Eh
Sum of electronic and thermal Free Energies -969.308545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8390 0.4074 -1.4427 1.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5039 -135.6519 -143.4793 -1.0102 8.6048 -2.6292

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