GENERAL INFO

Title: 000127470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Br 2 N 1 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: -693.964973477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5800 -1.5605 0.5573 3.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2836 -114.4916 -114.7538 -7.2989 3.7761 -4.7628

JOB |

Energies

Energy Value Units
SCF Done: -693.964973876 Eh
Zero-point correction 0.194669 Eh
Thermal correction to Energy 0.212142 Eh
Thermal correction to Enthalpy 0.213086 Eh
Thermal correction to Gibbs Free Energy 0.144784 Eh
Sum of electronic and zero-point Energies -693.770305 Eh
Sum of electronic and thermal Energies -693.752832 Eh
Sum of electronic and thermal Enthalpies -693.751888 Eh
Sum of electronic and thermal Free Energies -693.820190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5473 1.4973 -0.8198 3.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5705 -116.8981 -112.9389 9.0105 -5.8659 -4.1825

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