GENERAL INFO

Title: 000209983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Br 1 N 1 O 2
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: -802.293013998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8119 -3.0651 -0.6720 8.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7940 -126.4486 -123.9114 -3.7291 -0.3571 -2.0912

JOB |

Energies

Energy Value Units
SCF Done: -802.293117479 Eh
Zero-point correction 0.339365 Eh
Thermal correction to Energy 0.361064 Eh
Thermal correction to Enthalpy 0.362008 Eh
Thermal correction to Gibbs Free Energy 0.285296 Eh
Sum of electronic and zero-point Energies -801.953752 Eh
Sum of electronic and thermal Energies -801.932053 Eh
Sum of electronic and thermal Enthalpies -801.931109 Eh
Sum of electronic and thermal Free Energies -802.007821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3811 -0.4131 -0.6872 8.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5885 -126.1229 -122.5246 4.9229 -1.5922 -1.4139

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