GENERAL INFO

Title: 000259243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12BrNO3
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: -909.597564072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4456 3.8867 0.0024 3.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6954 -136.7550 -133.6003 5.9319 0.0027 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -909.597601612 Eh
Zero-point correction 0.242192 Eh
Thermal correction to Energy 0.260821 Eh
Thermal correction to Enthalpy 0.261765 Eh
Thermal correction to Gibbs Free Energy 0.192604 Eh
Sum of electronic and zero-point Energies -909.355410 Eh
Sum of electronic and thermal Energies -909.336781 Eh
Sum of electronic and thermal Enthalpies -909.335837 Eh
Sum of electronic and thermal Free Energies -909.404997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7135 3.8469 0.0024 3.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4408 -139.4503 -133.6010 11.5319 0.0040 -0.0044

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