GENERAL INFO

Title: 000006489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 Br 1 N 2 O 3
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: -699.674070548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1124 -5.5273 7.3922 9.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6983 -100.5281 -102.3146 17.2477 1.1486 0.6974

JOB |

Energies

Energy Value Units
SCF Done: -699.674059317 Eh
Zero-point correction 0.235597 Eh
Thermal correction to Energy 0.253944 Eh
Thermal correction to Enthalpy 0.254888 Eh
Thermal correction to Gibbs Free Energy 0.185951 Eh
Sum of electronic and zero-point Energies -699.438463 Eh
Sum of electronic and thermal Energies -699.420115 Eh
Sum of electronic and thermal Enthalpies -699.419171 Eh
Sum of electronic and thermal Free Energies -699.488108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6941 7.3335 5.5637 9.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7058 -99.3781 -101.5617 21.9707 -0.7651 -3.7298

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