GENERAL INFO

Title: 000236360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Br2
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: -565.474239962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1127 -120.8427 -100.0882 -3.1499 0.0392 0.2607

JOB |

Energies

Energy Value Units
SCF Done: -565.474235303 Eh
Zero-point correction 0.190236 Eh
Thermal correction to Energy 0.203264 Eh
Thermal correction to Enthalpy 0.204208 Eh
Thermal correction to Gibbs Free Energy 0.147773 Eh
Sum of electronic and zero-point Energies -565.283999 Eh
Sum of electronic and thermal Energies -565.270972 Eh
Sum of electronic and thermal Enthalpies -565.270028 Eh
Sum of electronic and thermal Free Energies -565.326462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0508 -120.9079 -100.0849 2.8199 0.0019 -0.0178

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