GENERAL INFO

Title: 000256541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11BrO3
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: -854.233145948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4391 2.4979 -0.2318 5.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8445 -121.3343 -129.1280 5.3094 -0.6252 -1.0479

JOB |

Energies

Energy Value Units
SCF Done: -854.233130452 Eh
Zero-point correction 0.224232 Eh
Thermal correction to Energy 0.240725 Eh
Thermal correction to Enthalpy 0.241670 Eh
Thermal correction to Gibbs Free Energy 0.175798 Eh
Sum of electronic and zero-point Energies -854.008898 Eh
Sum of electronic and thermal Energies -853.992405 Eh
Sum of electronic and thermal Enthalpies -853.991461 Eh
Sum of electronic and thermal Free Energies -854.057332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2107 -2.8749 0.0065 5.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0371 -121.6293 -129.2572 8.1328 0.1455 0.3201

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