GENERAL INFO

Title: 000093986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1000.89649955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6970 0.1793 1.0523 1.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8230 -131.0631 -133.3671 19.7342 2.1616 4.1173

JOB |

Energies

Energy Value Units
SCF Done: -1000.89648969 Eh
Zero-point correction 0.393031 Eh
Thermal correction to Energy 0.414225 Eh
Thermal correction to Enthalpy 0.415169 Eh
Thermal correction to Gibbs Free Energy 0.342496 Eh
Sum of electronic and zero-point Energies -1000.503458 Eh
Sum of electronic and thermal Energies -1000.482265 Eh
Sum of electronic and thermal Enthalpies -1000.481321 Eh
Sum of electronic and thermal Free Energies -1000.553993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6861 0.1824 -1.0588 1.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7298 -130.9911 -133.4170 -19.6984 2.0634 -4.3112

Report data Creative Commons License
This HTML file Creative Commons License