GENERAL INFO

Title: 000179368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Br 1 O 3
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: -663.997761516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5935 1.3599 -2.4629 3.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4183 -98.6379 -101.2889 -1.2812 5.1024 5.2423

JOB |

Energies

Energy Value Units
SCF Done: -663.997785573 Eh
Zero-point correction 0.194841 Eh
Thermal correction to Energy 0.209034 Eh
Thermal correction to Enthalpy 0.209978 Eh
Thermal correction to Gibbs Free Energy 0.151303 Eh
Sum of electronic and zero-point Energies -663.802944 Eh
Sum of electronic and thermal Energies -663.788751 Eh
Sum of electronic and thermal Enthalpies -663.787807 Eh
Sum of electronic and thermal Free Energies -663.846483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0937 2.3216 0.8262 3.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6824 -99.4822 -94.0354 -5.5019 2.9764 -4.4993

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