GENERAL INFO

Title: 000183962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 O 3
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: -1038.95817982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6836 -1.8963 -1.0411 2.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8235 -142.7651 -151.5712 9.0581 -12.1363 -5.9860

JOB |

Energies

Energy Value Units
SCF Done: -1038.95814319 Eh
Zero-point correction 0.395278 Eh
Thermal correction to Energy 0.418917 Eh
Thermal correction to Enthalpy 0.419862 Eh
Thermal correction to Gibbs Free Energy 0.338537 Eh
Sum of electronic and zero-point Energies -1038.562866 Eh
Sum of electronic and thermal Energies -1038.539226 Eh
Sum of electronic and thermal Enthalpies -1038.538282 Eh
Sum of electronic and thermal Free Energies -1038.619606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6768 -2.1529 0.2621 2.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9687 -151.9769 -143.4410 0.9532 -15.1721 -5.6612

Report data Creative Commons License
This HTML file Creative Commons License