GENERAL INFO

Title: I3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194412
Program: Gaussian 09 EM64L-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: -1915.50648852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 8.6894 1.1127 8.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.3449 -231.4072 -272.8408 -0.0008 -0.0024 -4.2244

JOB |

Energies

Energy Value Units
SCF Done: -1915.50648852 Eh
Zero-point correction 0.695103 Eh
Thermal correction to Energy 0.736609 Eh
Thermal correction to Enthalpy 0.737553 Eh
Thermal correction to Gibbs Free Energy 0.621733 Eh
Sum of electronic and zero-point Energies -1914.811385 Eh
Sum of electronic and thermal Energies -1914.769879 Eh
Sum of electronic and thermal Enthalpies -1914.768935 Eh
Sum of electronic and thermal Free Energies -1914.884755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 8.6894 1.1127 8.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.3449 -231.4072 -272.8408 -0.0008 -0.0024 -4.2243

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