GENERAL INFO

Title: 000095312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Br 1 N 1 O 1
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: -609.454031451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5557 -2.2486 1.3545 2.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3558 -102.3216 -98.4218 4.5466 3.9933 -3.2182

JOB |

Energies

Energy Value Units
SCF Done: -609.454025569 Eh
Zero-point correction 0.253279 Eh
Thermal correction to Energy 0.269241 Eh
Thermal correction to Enthalpy 0.270185 Eh
Thermal correction to Gibbs Free Energy 0.207844 Eh
Sum of electronic and zero-point Energies -609.200747 Eh
Sum of electronic and thermal Energies -609.184784 Eh
Sum of electronic and thermal Enthalpies -609.183840 Eh
Sum of electronic and thermal Free Energies -609.246181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4589 -0.5960 2.5756 2.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8460 -100.9582 -100.7368 5.3746 1.5296 -2.9540

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