GENERAL INFO

Title: 000052928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Br 1 N 3 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: -904.964748984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0812 3.3167 -3.9743 5.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0172 -136.9924 -121.5496 3.8388 -7.7736 -8.6577

JOB |

Energies

Energy Value Units
SCF Done: -904.964804265 Eh
Zero-point correction 0.248725 Eh
Thermal correction to Energy 0.267778 Eh
Thermal correction to Enthalpy 0.268722 Eh
Thermal correction to Gibbs Free Energy 0.199642 Eh
Sum of electronic and zero-point Energies -904.716079 Eh
Sum of electronic and thermal Energies -904.697027 Eh
Sum of electronic and thermal Enthalpies -904.696082 Eh
Sum of electronic and thermal Free Energies -904.765163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3589 -2.5002 4.3253 5.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1670 -127.3345 -120.4697 -20.8883 6.9157 -8.1599

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