GENERAL INFO

Title: 000236378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13BrO2
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: -590.049159660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6701 2.7745 -0.9563 3.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1855 -96.7605 -91.1881 -2.4924 -1.9578 -1.6282

JOB |

Energies

Energy Value Units
SCF Done: -590.049143970 Eh
Zero-point correction 0.213559 Eh
Thermal correction to Energy 0.228336 Eh
Thermal correction to Enthalpy 0.229281 Eh
Thermal correction to Gibbs Free Energy 0.167847 Eh
Sum of electronic and zero-point Energies -589.835585 Eh
Sum of electronic and thermal Energies -589.820807 Eh
Sum of electronic and thermal Enthalpies -589.819863 Eh
Sum of electronic and thermal Free Energies -589.881297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8655 -2.3088 -1.7266 3.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3292 -95.2191 -90.9063 -3.2705 -0.5562 0.4996

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