GENERAL INFO

Title: 000014362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -775.787443653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6434 1.7316 -1.5280 3.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5613 -115.9799 -117.3699 0.5409 0.1253 -3.3082

JOB |

Energies

Energy Value Units
SCF Done: -775.787404845 Eh
Zero-point correction 0.249670 Eh
Thermal correction to Energy 0.267749 Eh
Thermal correction to Enthalpy 0.268693 Eh
Thermal correction to Gibbs Free Energy 0.202305 Eh
Sum of electronic and zero-point Energies -775.537735 Eh
Sum of electronic and thermal Energies -775.519656 Eh
Sum of electronic and thermal Enthalpies -775.518711 Eh
Sum of electronic and thermal Free Energies -775.585100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6891 -2.1178 0.7740 3.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1983 -115.0690 -117.7619 1.6197 1.1849 -3.1546

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