GENERAL INFO

Title: 000042457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Br 1 N 1 O 5
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: -1098.96774839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7899 -4.6373 1.8142 5.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0905 -165.1900 -135.0095 15.1820 -9.1925 2.3092

JOB |

Energies

Energy Value Units
SCF Done: -1098.96778010 Eh
Zero-point correction 0.275494 Eh
Thermal correction to Energy 0.297607 Eh
Thermal correction to Enthalpy 0.298551 Eh
Thermal correction to Gibbs Free Energy 0.221618 Eh
Sum of electronic and zero-point Energies -1098.692287 Eh
Sum of electronic and thermal Energies -1098.670173 Eh
Sum of electronic and thermal Enthalpies -1098.669229 Eh
Sum of electronic and thermal Free Energies -1098.746162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0151 -5.1433 -0.7185 5.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8703 -162.1080 -135.4932 -20.3532 -0.3103 8.3749

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