GENERAL INFO

Title: 000038551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Br 1 Cl 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: -1032.86473922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3402 3.4009 2.1642 4.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9609 -120.6294 -109.8245 -10.8708 -3.7017 1.4454

JOB |

Energies

Energy Value Units
SCF Done: -1032.86473597 Eh
Zero-point correction 0.267309 Eh
Thermal correction to Energy 0.284939 Eh
Thermal correction to Enthalpy 0.285884 Eh
Thermal correction to Gibbs Free Energy 0.217496 Eh
Sum of electronic and zero-point Energies -1032.597427 Eh
Sum of electronic and thermal Energies -1032.579797 Eh
Sum of electronic and thermal Enthalpies -1032.578852 Eh
Sum of electronic and thermal Free Energies -1032.647240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8304 3.3748 -1.5257 4.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1292 -112.8384 -110.2612 9.4073 -0.1344 -4.7230

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