GENERAL INFO

Title: 000254631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34O4
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: -1120.05160857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3113 -3.3426 -0.4863 3.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1510 -156.9294 -152.9144 -1.2293 -9.7898 1.9802

JOB |

Energies

Energy Value Units
SCF Done: -1120.05162428 Eh
Zero-point correction 0.515374 Eh
Thermal correction to Energy 0.540358 Eh
Thermal correction to Enthalpy 0.541302 Eh
Thermal correction to Gibbs Free Energy 0.464079 Eh
Sum of electronic and zero-point Energies -1119.536250 Eh
Sum of electronic and thermal Energies -1119.511267 Eh
Sum of electronic and thermal Enthalpies -1119.510323 Eh
Sum of electronic and thermal Free Energies -1119.587545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2818 3.3476 -0.4704 3.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2336 -156.8521 -152.8401 -1.7090 9.6695 -1.9463

Report data Creative Commons License
This HTML file Creative Commons License