GENERAL INFO

Title: 000096575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Br 1 N 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: -685.284155202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0039 3.5486 -2.5475 4.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1794 -120.5710 -122.1951 7.4500 6.7642 3.5096

JOB |

Energies

Energy Value Units
SCF Done: -685.284191043 Eh
Zero-point correction 0.250362 Eh
Thermal correction to Energy 0.266883 Eh
Thermal correction to Enthalpy 0.267827 Eh
Thermal correction to Gibbs Free Energy 0.202985 Eh
Sum of electronic and zero-point Energies -685.033829 Eh
Sum of electronic and thermal Energies -685.017308 Eh
Sum of electronic and thermal Enthalpies -685.016364 Eh
Sum of electronic and thermal Free Energies -685.081206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7443 1.3611 -3.2724 4.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7700 -103.3263 -124.0698 4.3737 4.1681 5.3093

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