GENERAL INFO

Title: 000135158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Br 3 O 10
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: -1603.24751713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9478 1.3965 1.5285 2.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3218 -210.6187 -241.2357 3.1524 5.3817 2.4939

JOB |

Energies

Energy Value Units
SCF Done: -1603.24743300 Eh
Zero-point correction 0.393825 Eh
Thermal correction to Energy 0.428425 Eh
Thermal correction to Enthalpy 0.429369 Eh
Thermal correction to Gibbs Free Energy 0.324825 Eh
Sum of electronic and zero-point Energies -1602.853608 Eh
Sum of electronic and thermal Energies -1602.819008 Eh
Sum of electronic and thermal Enthalpies -1602.818064 Eh
Sum of electronic and thermal Free Energies -1602.922608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2278 -1.9311 1.1858 2.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8274 -212.7853 -240.2999 2.9163 -1.1176 4.9235

Report data Creative Commons License
This HTML file Creative Commons License