GENERAL INFO

Title: 000112836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Br 1 P 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: -1047.88410053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6465 -0.3325 -2.4270 2.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2194 -119.2302 -128.4806 0.0573 -5.2422 2.9166

JOB |

Energies

Energy Value Units
SCF Done: -1047.88406955 Eh
Zero-point correction 0.258247 Eh
Thermal correction to Energy 0.276056 Eh
Thermal correction to Enthalpy 0.277000 Eh
Thermal correction to Gibbs Free Energy 0.208729 Eh
Sum of electronic and zero-point Energies -1047.625823 Eh
Sum of electronic and thermal Energies -1047.608014 Eh
Sum of electronic and thermal Enthalpies -1047.607070 Eh
Sum of electronic and thermal Free Energies -1047.675340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7077 -0.6325 2.3230 2.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3628 -118.5275 -128.0957 -0.0014 -3.4384 -1.7366

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