GENERAL INFO

Title: 000293080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrNO
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: -528.576149995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9108 -3.3112 -0.0002 3.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3015 -76.1815 -88.2465 -10.7496 -0.0008 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -528.576192463 Eh
Zero-point correction 0.155134 Eh
Thermal correction to Energy 0.166202 Eh
Thermal correction to Enthalpy 0.167147 Eh
Thermal correction to Gibbs Free Energy 0.117288 Eh
Sum of electronic and zero-point Energies -528.421059 Eh
Sum of electronic and thermal Energies -528.409990 Eh
Sum of electronic and thermal Enthalpies -528.409046 Eh
Sum of electronic and thermal Free Energies -528.458905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4023 3.5560 0.0002 3.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4803 -79.3415 -88.2469 17.2868 0.0009 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License