GENERAL INFO

Title: 000074063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 Br 1 N 2 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: -1081.23968155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4059 -0.0533 0.0988 1.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3665 -146.5008 -162.6788 -5.4276 0.0794 4.4304

JOB |

Energies

Energy Value Units
SCF Done: -1081.23977940 Eh
Zero-point correction 0.306440 Eh
Thermal correction to Energy 0.327703 Eh
Thermal correction to Enthalpy 0.328647 Eh
Thermal correction to Gibbs Free Energy 0.255321 Eh
Sum of electronic and zero-point Energies -1080.933339 Eh
Sum of electronic and thermal Energies -1080.912077 Eh
Sum of electronic and thermal Enthalpies -1080.911133 Eh
Sum of electronic and thermal Free Energies -1080.984458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3973 -0.1560 0.1082 1.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6238 -147.6033 -162.8958 -3.8357 0.3615 -4.0538

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