GENERAL INFO

Title: 000073719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1268.00070312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7902 4.2962 -2.5225 5.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9631 -160.4605 -167.7829 -2.7907 -10.7603 2.9256

JOB |

Energies

Energy Value Units
SCF Done: -1268.00065858 Eh
Zero-point correction 0.470600 Eh
Thermal correction to Energy 0.500021 Eh
Thermal correction to Enthalpy 0.500966 Eh
Thermal correction to Gibbs Free Energy 0.407734 Eh
Sum of electronic and zero-point Energies -1267.530059 Eh
Sum of electronic and thermal Energies -1267.500637 Eh
Sum of electronic and thermal Enthalpies -1267.499693 Eh
Sum of electronic and thermal Free Energies -1267.592925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4653 4.6406 2.0821 5.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4695 -161.2577 -167.2710 2.7000 -10.9279 -4.7742

Report data Creative Commons License
This HTML file Creative Commons License