GENERAL INFO

Title: 000011020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -736.537657436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7540 3.2466 0.7166 3.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5202 -101.7779 -111.2732 1.8941 -3.8838 -1.1541

JOB |

Energies

Energy Value Units
SCF Done: -736.537609993 Eh
Zero-point correction 0.222001 Eh
Thermal correction to Energy 0.238532 Eh
Thermal correction to Enthalpy 0.239476 Eh
Thermal correction to Gibbs Free Energy 0.176988 Eh
Sum of electronic and zero-point Energies -736.315609 Eh
Sum of electronic and thermal Energies -736.299078 Eh
Sum of electronic and thermal Enthalpies -736.298134 Eh
Sum of electronic and thermal Free Energies -736.360622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0132 -2.7427 -0.2241 3.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8762 -106.1434 -111.6775 -4.1133 3.8461 1.6241

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