GENERAL INFO

Title: 000153125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98383
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: -1415.81518572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9145 5.0640 1.1004 5.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4379 -170.1319 -169.2051 26.1593 -0.9992 -4.2912

JOB |

Energies

Energy Value Units
SCF Done: -1415.81510688 Eh
Zero-point correction 0.435808 Eh
Thermal correction to Energy 0.464275 Eh
Thermal correction to Enthalpy 0.465220 Eh
Thermal correction to Gibbs Free Energy 0.373958 Eh
Sum of electronic and zero-point Energies -1415.379299 Eh
Sum of electronic and thermal Energies -1415.350832 Eh
Sum of electronic and thermal Enthalpies -1415.349887 Eh
Sum of electronic and thermal Free Energies -1415.441149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8423 2.9157 -4.2986 5.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6378 -172.5873 -168.7321 7.5103 -26.1416 4.7620

Report data Creative Commons License
This HTML file Creative Commons License