GENERAL INFO

Title: 000274976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7BrClN
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: -912.777893479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5619 0.3850 -0.0009 2.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4288 -85.1445 -94.5593 -8.1977 0.0040 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -912.777875801 Eh
Zero-point correction 0.140058 Eh
Thermal correction to Energy 0.151588 Eh
Thermal correction to Enthalpy 0.152532 Eh
Thermal correction to Gibbs Free Energy 0.100958 Eh
Sum of electronic and zero-point Energies -912.637818 Eh
Sum of electronic and thermal Energies -912.626288 Eh
Sum of electronic and thermal Enthalpies -912.625344 Eh
Sum of electronic and thermal Free Energies -912.676918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4325 -0.8912 0.0009 2.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3613 -82.7140 -94.5582 6.7562 -0.0045 -0.0002

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