GENERAL INFO

Title: 000225551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18BrNO
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: -496.475114415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8125 4.3228 -0.7380 4.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8312 -88.5503 -88.1569 0.9042 -4.8250 -0.9992

JOB |

Energies

Energy Value Units
SCF Done: -496.475091935 Eh
Zero-point correction 0.257958 Eh
Thermal correction to Energy 0.273659 Eh
Thermal correction to Enthalpy 0.274603 Eh
Thermal correction to Gibbs Free Energy 0.212626 Eh
Sum of electronic and zero-point Energies -496.217134 Eh
Sum of electronic and thermal Energies -496.201433 Eh
Sum of electronic and thermal Enthalpies -496.200489 Eh
Sum of electronic and thermal Free Energies -496.262466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0631 3.9529 -0.1004 4.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1353 -86.4051 -86.0242 -0.2639 -4.8323 4.2755

Report data Creative Commons License
This HTML file Creative Commons License