GENERAL INFO

Title: 000288846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20BrNO
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: -954.330891659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9813 -1.7521 -0.0988 4.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7545 -145.7967 -151.0629 2.8708 -4.0682 -0.1999

JOB |

Energies

Energy Value Units
SCF Done: -954.330827412 Eh
Zero-point correction 0.353693 Eh
Thermal correction to Energy 0.374628 Eh
Thermal correction to Enthalpy 0.375572 Eh
Thermal correction to Gibbs Free Energy 0.301711 Eh
Sum of electronic and zero-point Energies -953.977134 Eh
Sum of electronic and thermal Energies -953.956199 Eh
Sum of electronic and thermal Enthalpies -953.955255 Eh
Sum of electronic and thermal Free Energies -954.029116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8105 2.0725 0.3379 4.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0223 -145.2174 -151.5563 -4.4349 3.9454 -0.4820

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