GENERAL INFO

Title: 000006758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 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: -1339.23366057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2639 -2.5807 -0.9685 3.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1450 -180.7807 -152.1070 2.0964 7.3443 4.8568

JOB |

Energies

Energy Value Units
SCF Done: -1339.23359937 Eh
Zero-point correction 0.398223 Eh
Thermal correction to Energy 0.424487 Eh
Thermal correction to Enthalpy 0.425431 Eh
Thermal correction to Gibbs Free Energy 0.340406 Eh
Sum of electronic and zero-point Energies -1338.835377 Eh
Sum of electronic and thermal Energies -1338.809112 Eh
Sum of electronic and thermal Enthalpies -1338.808168 Eh
Sum of electronic and thermal Free Energies -1338.893194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3074 -2.7012 0.3152 3.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9271 -177.1659 -156.0663 -3.3309 6.8489 -10.9714

Report data Creative Commons License
This HTML file Creative Commons License