GENERAL INFO

Title: 000180421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 7
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: -1340.61219370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7040 -3.2693 3.1938 4.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3196 -156.6950 -156.3070 -21.4759 -24.6022 -0.4098

JOB |

Energies

Energy Value Units
SCF Done: -1340.61214947 Eh
Zero-point correction 0.430095 Eh
Thermal correction to Energy 0.460485 Eh
Thermal correction to Enthalpy 0.461430 Eh
Thermal correction to Gibbs Free Energy 0.366215 Eh
Sum of electronic and zero-point Energies -1340.182055 Eh
Sum of electronic and thermal Energies -1340.151664 Eh
Sum of electronic and thermal Enthalpies -1340.150720 Eh
Sum of electronic and thermal Free Energies -1340.245935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0886 4.1354 -2.3453 4.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0415 -153.5496 -159.7509 12.1800 30.0810 1.9765

Report data Creative Commons License
This HTML file Creative Commons License