GENERAL INFO

Title: 000278654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11BrO
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: -437.576391018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7648 -0.0001 1.4420 3.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5585 -66.7883 -77.9470 0.0006 -5.1629 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -437.576377548 Eh
Zero-point correction 0.173576 Eh
Thermal correction to Energy 0.186063 Eh
Thermal correction to Enthalpy 0.187007 Eh
Thermal correction to Gibbs Free Energy 0.133414 Eh
Sum of electronic and zero-point Energies -437.402802 Eh
Sum of electronic and thermal Energies -437.390315 Eh
Sum of electronic and thermal Enthalpies -437.389371 Eh
Sum of electronic and thermal Free Energies -437.442963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7169 0.0000 1.5309 3.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9912 -66.7886 -77.8286 -0.0001 6.3541 0.0000

Report data Creative Commons License
This HTML file Creative Commons License