GENERAL INFO

Title: 000296977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13BrO
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: -438.759023925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1608 2.6507 0.5566 2.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6514 -77.4015 -74.0323 -1.8486 -3.0565 -2.2036

JOB |

Energies

Energy Value Units
SCF Done: -438.759092453 Eh
Zero-point correction 0.201552 Eh
Thermal correction to Energy 0.211959 Eh
Thermal correction to Enthalpy 0.212903 Eh
Thermal correction to Gibbs Free Energy 0.164990 Eh
Sum of electronic and zero-point Energies -438.557541 Eh
Sum of electronic and thermal Energies -438.547133 Eh
Sum of electronic and thermal Enthalpies -438.546189 Eh
Sum of electronic and thermal Free Energies -438.594103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6749 -2.3244 0.6906 2.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4094 -78.7489 -73.1117 -5.5722 0.7631 1.7435

Report data Creative Commons License
This HTML file Creative Commons License