GENERAL INFO

Title: 000163600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 8
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: -1415.75526415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6382 -4.6965 -0.9769 6.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3217 -180.1388 -164.2304 17.6879 13.4004 -11.3049

JOB |

Energies

Energy Value Units
SCF Done: -1415.75527085 Eh
Zero-point correction 0.439709 Eh
Thermal correction to Energy 0.466751 Eh
Thermal correction to Enthalpy 0.467695 Eh
Thermal correction to Gibbs Free Energy 0.385675 Eh
Sum of electronic and zero-point Energies -1415.315562 Eh
Sum of electronic and thermal Energies -1415.288520 Eh
Sum of electronic and thermal Enthalpies -1415.287576 Eh
Sum of electronic and thermal Free Energies -1415.369596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6359 -4.6870 -1.0313 6.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3277 -179.6349 -164.5454 17.5330 13.8136 -11.4203

Report data Creative Commons License
This HTML file Creative Commons License