GENERAL INFO

Title: 000229156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11BrO4
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: -1005.51112425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8394 0.3822 0.7382 1.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8152 -134.0046 -145.1344 7.8816 -1.6267 -2.9393

JOB |

Energies

Energy Value Units
SCF Done: -1005.51110237 Eh
Zero-point correction 0.241135 Eh
Thermal correction to Energy 0.260018 Eh
Thermal correction to Enthalpy 0.260962 Eh
Thermal correction to Gibbs Free Energy 0.189408 Eh
Sum of electronic and zero-point Energies -1005.269967 Eh
Sum of electronic and thermal Energies -1005.251085 Eh
Sum of electronic and thermal Enthalpies -1005.250140 Eh
Sum of electronic and thermal Free Energies -1005.321694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8897 -0.3168 0.7090 1.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8347 -131.5500 -144.4817 11.1891 2.1952 3.7861

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