GENERAL INFO

Title: 000274950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10BrNO3
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: -832.287745344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6735 -1.7231 -0.3155 1.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1954 -117.9126 -119.8601 -11.0249 -0.3283 -0.8389

JOB |

Energies

Energy Value Units
SCF Done: -832.287771959 Eh
Zero-point correction 0.208837 Eh
Thermal correction to Energy 0.225193 Eh
Thermal correction to Enthalpy 0.226137 Eh
Thermal correction to Gibbs Free Energy 0.164089 Eh
Sum of electronic and zero-point Energies -832.078935 Eh
Sum of electronic and thermal Energies -832.062579 Eh
Sum of electronic and thermal Enthalpies -832.061635 Eh
Sum of electronic and thermal Free Energies -832.123683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2367 1.8390 0.2894 1.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4336 -110.3052 -119.8121 14.3158 -0.5481 -1.1717

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