GENERAL INFO

Title: 000235468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25BrN4
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: -1122.37316983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1743 -0.4742 1.0856 1.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5935 -165.7513 -163.8944 3.0843 -6.0294 6.7828

JOB |

Energies

Energy Value Units
SCF Done: -1122.37319808 Eh
Zero-point correction 0.433409 Eh
Thermal correction to Energy 0.458905 Eh
Thermal correction to Enthalpy 0.459849 Eh
Thermal correction to Gibbs Free Energy 0.370755 Eh
Sum of electronic and zero-point Energies -1121.939789 Eh
Sum of electronic and thermal Energies -1121.914293 Eh
Sum of electronic and thermal Enthalpies -1121.913349 Eh
Sum of electronic and thermal Free Energies -1122.002443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4372 0.3620 1.0532 1.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4481 -166.9974 -162.7808 -4.8648 7.0559 -2.8003

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