GENERAL INFO

Title: 000197682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Br 1 N 2 O 4
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: -848.567990211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1252 -3.9629 -4.1999 5.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3259 -113.4455 -115.4665 5.2500 8.8549 0.5214

JOB |

Energies

Energy Value Units
SCF Done: -848.567972472 Eh
Zero-point correction 0.210693 Eh
Thermal correction to Energy 0.228523 Eh
Thermal correction to Enthalpy 0.229467 Eh
Thermal correction to Gibbs Free Energy 0.159632 Eh
Sum of electronic and zero-point Energies -848.357279 Eh
Sum of electronic and thermal Energies -848.339449 Eh
Sum of electronic and thermal Enthalpies -848.338505 Eh
Sum of electronic and thermal Free Energies -848.408341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8736 -5.5527 0.5152 5.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7591 -116.5591 -114.8609 -14.9631 3.4731 0.2341

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