GENERAL INFO

Title: I8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194407
Program: Gaussian 09 ES64L-G09RevE.01
Author: Garcia Melchor, Max
Formula: C38H43B2CoN6
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -1997.59866895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2361 1.8426 -3.2981 3.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5644 -253.9618 -291.4359 3.4763 2.2917 -0.2590

JOB |

Energies

Energy Value Units
SCF Done: -1997.59866895 Eh
Zero-point correction 0.747275 Eh
Thermal correction to Energy 0.790292 Eh
Thermal correction to Enthalpy 0.791236 Eh
Thermal correction to Gibbs Free Energy 0.672562 Eh
Sum of electronic and zero-point Energies -1996.851394 Eh
Sum of electronic and thermal Energies -1996.808377 Eh
Sum of electronic and thermal Enthalpies -1996.807433 Eh
Sum of electronic and thermal Free Energies -1996.926107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2361 1.8426 -3.2981 3.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5644 -253.9618 -291.4359 3.4763 2.2917 -0.2590

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