GENERAL INFO

Title: 000091899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Br 1 N 1 O 3
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: -796.482843480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7807 2.5618 0.7812 3.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3466 -108.8199 -117.1295 -5.1892 -14.9393 -2.2248

JOB |

Energies

Energy Value Units
SCF Done: -796.482788367 Eh
Zero-point correction 0.241146 Eh
Thermal correction to Energy 0.261104 Eh
Thermal correction to Enthalpy 0.262049 Eh
Thermal correction to Gibbs Free Energy 0.189494 Eh
Sum of electronic and zero-point Energies -796.241642 Eh
Sum of electronic and thermal Energies -796.221684 Eh
Sum of electronic and thermal Enthalpies -796.220740 Eh
Sum of electronic and thermal Free Energies -796.293294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3430 -3.0660 0.1300 3.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1194 -106.7022 -117.6828 11.9709 12.5749 -2.8220

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