GENERAL INFO

Title: 000126898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Br 1 N 1 O 6
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: -1061.23373909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6457 -2.9418 -3.1247 4.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7691 -135.6289 -140.5081 9.0602 -3.0606 3.8357

JOB |

Energies

Energy Value Units
SCF Done: -1061.23373492 Eh
Zero-point correction 0.287655 Eh
Thermal correction to Energy 0.308743 Eh
Thermal correction to Enthalpy 0.309687 Eh
Thermal correction to Gibbs Free Energy 0.236110 Eh
Sum of electronic and zero-point Energies -1060.946080 Eh
Sum of electronic and thermal Energies -1060.924992 Eh
Sum of electronic and thermal Enthalpies -1060.924048 Eh
Sum of electronic and thermal Free Energies -1060.997625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0592 3.3423 -2.9712 4.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4899 -131.4898 -141.0914 3.3898 7.2094 -4.3585

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