GENERAL INFO

Title: 000220789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20BrNO
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: -535.732021197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3638 0.5196 -1.1439 2.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4123 -91.9321 -94.3615 -3.4028 -4.3829 -5.1383

JOB |

Energies

Energy Value Units
SCF Done: -535.731930296 Eh
Zero-point correction 0.286427 Eh
Thermal correction to Energy 0.301634 Eh
Thermal correction to Enthalpy 0.302579 Eh
Thermal correction to Gibbs Free Energy 0.240640 Eh
Sum of electronic and zero-point Energies -535.445503 Eh
Sum of electronic and thermal Energies -535.430296 Eh
Sum of electronic and thermal Enthalpies -535.429352 Eh
Sum of electronic and thermal Free Energies -535.491291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2415 -0.4571 -1.3909 2.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6878 -98.9099 -90.6349 -6.4381 -1.7011 -5.6509

Report data Creative Commons License
This HTML file Creative Commons License