GENERAL INFO

Title: 000092042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 Br 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: -784.655546094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8641 -3.1592 0.2711 3.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8573 -140.2802 -127.0425 -3.5453 -6.2648 7.8108

JOB |

Energies

Energy Value Units
SCF Done: -784.655539365 Eh
Zero-point correction 0.303997 Eh
Thermal correction to Energy 0.322083 Eh
Thermal correction to Enthalpy 0.323028 Eh
Thermal correction to Gibbs Free Energy 0.253650 Eh
Sum of electronic and zero-point Energies -784.351543 Eh
Sum of electronic and thermal Energies -784.333456 Eh
Sum of electronic and thermal Enthalpies -784.332512 Eh
Sum of electronic and thermal Free Energies -784.401890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4633 2.9434 0.0140 3.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3035 -136.3302 -125.7777 4.5825 5.2210 7.5225

Report data Creative Commons License
This HTML file Creative Commons License