GENERAL INFO

Title: 000290548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16BrNO3
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: -911.897841203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8630 -0.5751 -0.3905 1.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0845 -128.4959 -135.2517 22.1866 -7.5018 0.3432

JOB |

Energies

Energy Value Units
SCF Done: -911.897796452 Eh
Zero-point correction 0.285465 Eh
Thermal correction to Energy 0.304487 Eh
Thermal correction to Enthalpy 0.305432 Eh
Thermal correction to Gibbs Free Energy 0.233897 Eh
Sum of electronic and zero-point Energies -911.612332 Eh
Sum of electronic and thermal Energies -911.593309 Eh
Sum of electronic and thermal Enthalpies -911.592365 Eh
Sum of electronic and thermal Free Energies -911.663899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8782 0.4442 -0.5106 1.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0589 -127.0395 -134.7168 24.2859 3.1496 -0.8675

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