GENERAL INFO

Title: 000152509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Br 1 N 1 O 2
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: -645.321564724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2485 -4.5375 -1.7386 4.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4194 -108.1108 -97.8842 -1.6242 -0.8806 -0.7644

JOB |

Energies

Energy Value Units
SCF Done: -645.321543550 Eh
Zero-point correction 0.230396 Eh
Thermal correction to Energy 0.246359 Eh
Thermal correction to Enthalpy 0.247304 Eh
Thermal correction to Gibbs Free Energy 0.182684 Eh
Sum of electronic and zero-point Energies -645.091147 Eh
Sum of electronic and thermal Energies -645.075184 Eh
Sum of electronic and thermal Enthalpies -645.074240 Eh
Sum of electronic and thermal Free Energies -645.138859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0977 4.3625 0.4903 4.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9328 -97.5221 -99.0953 4.9705 1.4228 -1.7743

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