GENERAL INFO

Title: 000207141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121751
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: -848.550249561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9339 -2.5457 -2.1478 5.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7905 -129.8534 -112.8925 12.4889 10.5788 -0.4329

JOB |

Energies

Energy Value Units
SCF Done: -848.550267131 Eh
Zero-point correction 0.212905 Eh
Thermal correction to Energy 0.229621 Eh
Thermal correction to Enthalpy 0.230565 Eh
Thermal correction to Gibbs Free Energy 0.164821 Eh
Sum of electronic and zero-point Energies -848.337362 Eh
Sum of electronic and thermal Energies -848.320647 Eh
Sum of electronic and thermal Enthalpies -848.319702 Eh
Sum of electronic and thermal Free Energies -848.385446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7473 -4.4519 1.2551 5.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7736 -119.1795 -114.4129 -26.9193 5.1127 -5.1395

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