GENERAL INFO

Title: 000269416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Br
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: -439.720414608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5240 1.2679 2.2588 2.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1891 -79.6665 -84.2554 1.2286 2.4666 -5.9705

JOB |

Energies

Energy Value Units
SCF Done: -439.720420808 Eh
Zero-point correction 0.204559 Eh
Thermal correction to Energy 0.216928 Eh
Thermal correction to Enthalpy 0.217872 Eh
Thermal correction to Gibbs Free Energy 0.165099 Eh
Sum of electronic and zero-point Energies -439.515862 Eh
Sum of electronic and thermal Energies -439.503493 Eh
Sum of electronic and thermal Enthalpies -439.502549 Eh
Sum of electronic and thermal Free Energies -439.555322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1092 2.3746 0.3384 2.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9757 -84.4608 -75.4749 3.8378 0.3696 0.0300

Report data Creative Commons License
This HTML file Creative Commons License