GENERAL INFO

Title: 000268976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7BrClNO
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: -987.945319673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2298 5.5278 0.0004 6.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2519 -105.9708 -99.7295 6.3464 0.0018 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -987.945338249 Eh
Zero-point correction 0.145032 Eh
Thermal correction to Energy 0.157670 Eh
Thermal correction to Enthalpy 0.158614 Eh
Thermal correction to Gibbs Free Energy 0.104636 Eh
Sum of electronic and zero-point Energies -987.800306 Eh
Sum of electronic and thermal Energies -987.787668 Eh
Sum of electronic and thermal Enthalpies -987.786724 Eh
Sum of electronic and thermal Free Energies -987.840702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9336 5.0511 0.0004 6.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5337 -114.3202 -99.7313 2.3382 0.0017 0.0003

Report data Creative Commons License
This HTML file Creative Commons License