GENERAL INFO

Title: I1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194414
Program: Gaussian 09 EM64L-G09RevA.02
Author: Garcia Melchor, Max
Formula: C38H33CoN4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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: -1832.26161137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0127 3.9351 -0.1740 3.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0694 -227.6529 -253.6207 0.0792 -0.0758 1.0162

JOB |

Energies

Energy Value Units
SCF Done: -1832.26161137 Eh
Zero-point correction 0.620330 Eh
Thermal correction to Energy 0.658316 Eh
Thermal correction to Enthalpy 0.659260 Eh
Thermal correction to Gibbs Free Energy 0.546097 Eh
Sum of electronic and zero-point Energies -1831.641281 Eh
Sum of electronic and thermal Energies -1831.603296 Eh
Sum of electronic and thermal Enthalpies -1831.602351 Eh
Sum of electronic and thermal Free Energies -1831.715514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0127 3.9351 -0.1740 3.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0694 -227.6529 -253.6207 0.0793 -0.0758 1.0162

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