GENERAL INFO

Title: 000042818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Br 1 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: -719.232528621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3670 0.5095 -3.0959 3.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4261 -85.3442 -103.9817 -1.9977 6.8603 -7.9187

JOB |

Energies

Energy Value Units
SCF Done: -719.232553539 Eh
Zero-point correction 0.210645 Eh
Thermal correction to Energy 0.227141 Eh
Thermal correction to Enthalpy 0.228085 Eh
Thermal correction to Gibbs Free Energy 0.164655 Eh
Sum of electronic and zero-point Energies -719.021909 Eh
Sum of electronic and thermal Energies -719.005412 Eh
Sum of electronic and thermal Enthalpies -719.004468 Eh
Sum of electronic and thermal Free Energies -719.067899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3159 0.7458 3.0868 3.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9152 -83.3256 -106.3017 1.1157 9.1720 5.7581

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