GENERAL INFO

Title: 000191005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113942
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: -924.781022242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5645 4.1886 0.1806 6.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3417 -111.8818 -124.5884 0.0170 -5.0527 -4.9640

JOB |

Energies

Energy Value Units
SCF Done: -924.781065019 Eh
Zero-point correction 0.235925 Eh
Thermal correction to Energy 0.255263 Eh
Thermal correction to Enthalpy 0.256207 Eh
Thermal correction to Gibbs Free Energy 0.183713 Eh
Sum of electronic and zero-point Energies -924.545140 Eh
Sum of electronic and thermal Energies -924.525802 Eh
Sum of electronic and thermal Enthalpies -924.524858 Eh
Sum of electronic and thermal Free Energies -924.597352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0033 3.2538 1.3841 6.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3211 -117.2393 -120.2339 0.9598 -2.3847 6.9760

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