GENERAL INFO

Title: 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194415
Program: Gaussian 09 AM64L-G09RevA.02
Author: Garcia Melchor, Max
Formula: C38H39BCoN5
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: -1915.55268078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1064 2.5327 3.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8206 -235.6742 -278.2168 0.0001 0.0000 3.3464

JOB |

Energies

Energy Value Units
SCF Done: -1915.55268078 Eh
Zero-point correction 0.693050 Eh
Thermal correction to Energy 0.733082 Eh
Thermal correction to Enthalpy 0.734026 Eh
Thermal correction to Gibbs Free Energy 0.621635 Eh
Sum of electronic and zero-point Energies -1914.859631 Eh
Sum of electronic and thermal Energies -1914.819599 Eh
Sum of electronic and thermal Enthalpies -1914.818655 Eh
Sum of electronic and thermal Free Energies -1914.931046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1064 2.5327 3.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8206 -235.6742 -278.2168 0.0001 0.0000 3.3463

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