GENERAL INFO

Title: 000299770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25Br2N3O
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: -1042.02557032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7955 0.6218 -1.8844 2.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2576 -178.9361 -181.5189 13.6154 13.7736 -5.9346

JOB |

Energies

Energy Value Units
SCF Done: -1042.02559615 Eh
Zero-point correction 0.415986 Eh
Thermal correction to Energy 0.441079 Eh
Thermal correction to Enthalpy 0.442023 Eh
Thermal correction to Gibbs Free Energy 0.358509 Eh
Sum of electronic and zero-point Energies -1041.609610 Eh
Sum of electronic and thermal Energies -1041.584517 Eh
Sum of electronic and thermal Enthalpies -1041.583573 Eh
Sum of electronic and thermal Free Energies -1041.667087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8625 -0.2015 1.9101 2.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5434 -181.4960 -179.2013 -15.6472 -11.0733 -6.7494

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