GENERAL INFO

Title: 000068886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Br 1 N 2 O 5
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: -924.846177446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2248 1.1816 -3.9138 7.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3137 -121.6373 -121.2116 2.2262 -12.7607 -7.3241

JOB |

Energies

Energy Value Units
SCF Done: -924.846149856 Eh
Zero-point correction 0.237238 Eh
Thermal correction to Energy 0.255960 Eh
Thermal correction to Enthalpy 0.256905 Eh
Thermal correction to Gibbs Free Energy 0.188180 Eh
Sum of electronic and zero-point Energies -924.608912 Eh
Sum of electronic and thermal Energies -924.590189 Eh
Sum of electronic and thermal Enthalpies -924.589245 Eh
Sum of electronic and thermal Free Energies -924.657970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0206 -3.9104 3.8678 7.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0340 -128.2681 -120.2025 2.1190 10.6509 -11.5606

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