GENERAL INFO

Title: Iprime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kiriakidi, Sofia
Formula: C26H19AlCl3N3NiO2
Calculation type: Geometry optimization Minimum
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

JOB |

Energies

Energy Value Units
SCF Done: -4446.07750830 Eh

Spin

S^2

S**2 before annihilation = 0.7758

JOB |

Energies

Energy Value Units
SCF Done: -4446.07750830 Eh

Energy Value Units
HF -4446.0775083 Eh

Spin

S^2

S**2 before annihilation = 0.7758

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.5245 0.3705 0.0964 26.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.1363 -253.5725 -256.0695 21.1364 0.7994 16.7197

JOB |

Energies

Energy Value Units
SCF Done: -4446.07750830 Eh
Zero-point correction 0.397403 Eh
Thermal correction to Energy 0.429500 Eh
Thermal correction to Enthalpy 0.430444 Eh
Thermal correction to Gibbs Free Energy 0.330989 Eh
Sum of electronic and zero-point Energies -4445.680106 Eh
Sum of electronic and thermal Energies -4445.648009 Eh
Sum of electronic and thermal Enthalpies -4445.647064 Eh
Sum of electronic and thermal Free Energies -4445.746519 Eh

Spin

S^2

S**2 before annihilation = 0.7758

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.5245 0.3705 0.0964 26.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.1363 -253.5725 -256.0695 21.1364 0.7994 16.7197

JOB |

Energies

Energy Value Units
SCF Done: -4446.07750830 Eh

Energy Value Units
HF -4446.0775083 Eh

Spin

S^2

S**2 before annihilation = 0.7758

JOB |

Energies

Energy Value Units
SCF Done: -4446.07750830 Eh

Energy Value Units
HF -4446.0775083 Eh

Spin

S^2

S**2 before annihilation = 0.7758

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