GENERAL INFO

Title: 000063633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 Br 1 N 4 O 5
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: -1533.65136241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8712 2.7703 0.4297 4.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.4901 -202.0596 -203.9746 -12.1360 -21.7203 -3.8911

JOB |

Energies

Energy Value Units
SCF Done: -1533.65137211 Eh
Zero-point correction 0.410677 Eh
Thermal correction to Energy 0.440225 Eh
Thermal correction to Enthalpy 0.441169 Eh
Thermal correction to Gibbs Free Energy 0.345368 Eh
Sum of electronic and zero-point Energies -1533.240695 Eh
Sum of electronic and thermal Energies -1533.211147 Eh
Sum of electronic and thermal Enthalpies -1533.210203 Eh
Sum of electronic and thermal Free Energies -1533.306004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8424 -2.8325 -0.0371 4.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.5169 -199.8308 -201.7569 16.7661 18.0648 -3.3793

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