GENERAL INFO

Title: 000069773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49683
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: -1047.88621112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2778 0.4417 -0.7285 2.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0614 -120.9466 -129.9332 2.2620 4.4652 -1.1346

JOB |

Energies

Energy Value Units
SCF Done: -1047.88623666 Eh
Zero-point correction 0.258278 Eh
Thermal correction to Energy 0.276140 Eh
Thermal correction to Enthalpy 0.277084 Eh
Thermal correction to Gibbs Free Energy 0.207396 Eh
Sum of electronic and zero-point Energies -1047.627959 Eh
Sum of electronic and thermal Energies -1047.610097 Eh
Sum of electronic and thermal Enthalpies -1047.609153 Eh
Sum of electronic and thermal Free Energies -1047.678840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2200 0.0645 -0.9905 2.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1219 -120.6715 -129.0591 -0.6596 4.3661 -0.4383

Report data Creative Commons License
This HTML file Creative Commons License