GENERAL INFO

Title: 000289250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24BrNO
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: -956.711273417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8779 -2.2365 1.0752 3.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0166 -138.3135 -149.1170 -2.4415 3.4001 5.2529

JOB |

Energies

Energy Value Units
SCF Done: -956.711287691 Eh
Zero-point correction 0.394412 Eh
Thermal correction to Energy 0.417924 Eh
Thermal correction to Enthalpy 0.418868 Eh
Thermal correction to Gibbs Free Energy 0.336416 Eh
Sum of electronic and zero-point Energies -956.316876 Eh
Sum of electronic and thermal Energies -956.293364 Eh
Sum of electronic and thermal Enthalpies -956.292420 Eh
Sum of electronic and thermal Free Energies -956.374871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1893 1.9597 0.6572 3.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4210 -138.0152 -148.6969 0.5940 -0.5642 -4.4722

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