GENERAL INFO

Title: 000003231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 O 6
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: -1342.77576699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3615 -2.7292 -1.5942 4.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7310 -168.5094 -168.2088 -3.0436 -22.0266 8.3908

JOB |

Energies

Energy Value Units
SCF Done: -1342.77576330 Eh
Zero-point correction 0.460200 Eh
Thermal correction to Energy 0.490640 Eh
Thermal correction to Enthalpy 0.491585 Eh
Thermal correction to Gibbs Free Energy 0.393087 Eh
Sum of electronic and zero-point Energies -1342.315563 Eh
Sum of electronic and thermal Energies -1342.285123 Eh
Sum of electronic and thermal Enthalpies -1342.284179 Eh
Sum of electronic and thermal Free Energies -1342.382676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6781 3.0840 -2.1437 4.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5820 -170.2368 -172.2333 -2.5357 23.7896 -4.3068

Report data Creative Commons License
This HTML file Creative Commons License