GENERAL INFO

Title: 000229882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13BrO3
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: -665.147063443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6535 -2.0949 -0.3014 2.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9299 -99.0702 -97.1301 7.4764 -2.4014 -4.5656

JOB |

Energies

Energy Value Units
SCF Done: -665.147079488 Eh
Zero-point correction 0.217539 Eh
Thermal correction to Energy 0.232724 Eh
Thermal correction to Enthalpy 0.233669 Eh
Thermal correction to Gibbs Free Energy 0.173143 Eh
Sum of electronic and zero-point Energies -664.929541 Eh
Sum of electronic and thermal Energies -664.914355 Eh
Sum of electronic and thermal Enthalpies -664.913411 Eh
Sum of electronic and thermal Free Energies -664.973937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0878 1.8318 0.6071 2.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5839 -97.5448 -94.3079 6.5024 4.1684 3.4581

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