GENERAL INFO

Title: 000243438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11BrO4
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: -739.118707489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4734 2.0729 -1.0605 7.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8997 -103.0595 -98.8587 -3.4955 7.0480 -0.9318

JOB |

Energies

Energy Value Units
SCF Done: -739.118748286 Eh
Zero-point correction 0.198487 Eh
Thermal correction to Energy 0.214880 Eh
Thermal correction to Enthalpy 0.215824 Eh
Thermal correction to Gibbs Free Energy 0.149933 Eh
Sum of electronic and zero-point Energies -738.920261 Eh
Sum of electronic and thermal Energies -738.903869 Eh
Sum of electronic and thermal Enthalpies -738.902924 Eh
Sum of electronic and thermal Free Energies -738.968816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4277 -2.0924 -1.3136 7.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0292 -104.4245 -97.9968 -1.2632 -5.5806 -2.2939

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