GENERAL INFO

Title: 000271533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H21BrN2O
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: -1161.83284628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1205 -1.9906 1.7778 2.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2322 -189.9264 -169.5284 4.5973 2.1309 6.2726

JOB |

Energies

Energy Value Units
SCF Done: -1161.83279218 Eh
Zero-point correction 0.392838 Eh
Thermal correction to Energy 0.416708 Eh
Thermal correction to Enthalpy 0.417653 Eh
Thermal correction to Gibbs Free Energy 0.335863 Eh
Sum of electronic and zero-point Energies -1161.439954 Eh
Sum of electronic and thermal Energies -1161.416084 Eh
Sum of electronic and thermal Enthalpies -1161.415140 Eh
Sum of electronic and thermal Free Energies -1161.496929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5739 2.1044 -1.5428 2.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4071 -184.7404 -168.1627 -5.3496 -1.8758 3.2907

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