GENERAL INFO

Title: 000252078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17BrO6
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: -1159.36690687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1108 4.0879 -5.8975 8.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1125 -156.2147 -156.0483 22.7410 13.8726 7.1928

JOB |

Energies

Energy Value Units
SCF Done: -1159.36682692 Eh
Zero-point correction 0.311738 Eh
Thermal correction to Energy 0.336499 Eh
Thermal correction to Enthalpy 0.337444 Eh
Thermal correction to Gibbs Free Energy 0.253911 Eh
Sum of electronic and zero-point Energies -1159.055089 Eh
Sum of electronic and thermal Energies -1159.030328 Eh
Sum of electronic and thermal Enthalpies -1159.029383 Eh
Sum of electronic and thermal Free Energies -1159.112916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0956 5.5013 -3.1951 8.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1723 -154.9317 -153.2324 11.9116 23.3771 5.6085

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