GENERAL INFO

Title: 000053510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 Br 1 N 1 O 3
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: -1257.99597508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 1.1193 4.5717 4.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7008 -174.8279 -196.8167 2.8475 -4.7168 6.2113

JOB |

Energies

Energy Value Units
SCF Done: -1257.99590504 Eh
Zero-point correction 0.400296 Eh
Thermal correction to Energy 0.428958 Eh
Thermal correction to Enthalpy 0.429902 Eh
Thermal correction to Gibbs Free Energy 0.334646 Eh
Sum of electronic and zero-point Energies -1257.595609 Eh
Sum of electronic and thermal Energies -1257.566947 Eh
Sum of electronic and thermal Enthalpies -1257.566003 Eh
Sum of electronic and thermal Free Energies -1257.661259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7608 -0.5446 -4.3308 4.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4653 -179.9402 -197.0934 -1.1905 -2.5460 6.7870

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