GENERAL INFO

Title: 000220793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133146
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: -496.485379819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1658 0.4066 0.3692 2.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8793 -87.8444 -87.7975 6.2971 -1.3077 -6.0600

JOB |

Energies

Energy Value Units
SCF Done: -496.485392163 Eh
Zero-point correction 0.258764 Eh
Thermal correction to Energy 0.274273 Eh
Thermal correction to Enthalpy 0.275217 Eh
Thermal correction to Gibbs Free Energy 0.212436 Eh
Sum of electronic and zero-point Energies -496.226629 Eh
Sum of electronic and thermal Energies -496.211120 Eh
Sum of electronic and thermal Enthalpies -496.210175 Eh
Sum of electronic and thermal Free Energies -496.272957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9771 -0.9357 -0.4557 2.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4894 -95.2345 -81.8992 -3.2547 3.6982 -3.7879

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