GENERAL INFO

Title: 000044660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Br 1 N 2 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: -960.542993627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4265 -1.4540 -0.2090 2.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7447 -123.2350 -118.7274 14.0068 -8.3217 0.4572

JOB |

Energies

Energy Value Units
SCF Done: -960.542944422 Eh
Zero-point correction 0.209304 Eh
Thermal correction to Energy 0.228057 Eh
Thermal correction to Enthalpy 0.229001 Eh
Thermal correction to Gibbs Free Energy 0.159867 Eh
Sum of electronic and zero-point Energies -960.333641 Eh
Sum of electronic and thermal Energies -960.314887 Eh
Sum of electronic and thermal Enthalpies -960.313943 Eh
Sum of electronic and thermal Free Energies -960.383078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2352 -1.5692 0.4500 2.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1527 -127.7779 -118.6615 -14.1375 -6.2192 -0.6230

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