GENERAL INFO

Title: 000063827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 20 Br 1 N 3 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: -1442.30780683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0177 0.1298 -0.5431 2.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6431 -176.2049 -197.0750 3.6743 -6.4539 11.9543

JOB |

Energies

Energy Value Units
SCF Done: -1442.30772751 Eh
Zero-point correction 0.404225 Eh
Thermal correction to Energy 0.432905 Eh
Thermal correction to Enthalpy 0.433849 Eh
Thermal correction to Gibbs Free Energy 0.342271 Eh
Sum of electronic and zero-point Energies -1441.903503 Eh
Sum of electronic and thermal Energies -1441.874823 Eh
Sum of electronic and thermal Enthalpies -1441.873878 Eh
Sum of electronic and thermal Free Energies -1441.965456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8179 0.6165 0.8332 2.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3971 -179.3144 -201.0426 -15.3814 -7.5706 -13.0261

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