GENERAL INFO

Title: I2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194413
Program: Gaussian 09 ES64L-G09RevE.01
Author: Garcia Melchor, Max
Formula: C38H39BCoN5
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: -1915.50917216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4139 6.7677 1.4234 7.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.3876 -246.0768 -262.5170 -8.5583 -8.2576 8.2293

JOB |

Energies

Energy Value Units
SCF Done: -1915.50917216 Eh
Zero-point correction 0.696457 Eh
Thermal correction to Energy 0.737242 Eh
Thermal correction to Enthalpy 0.738187 Eh
Thermal correction to Gibbs Free Energy 0.623938 Eh
Sum of electronic and zero-point Energies -1914.812715 Eh
Sum of electronic and thermal Energies -1914.771930 Eh
Sum of electronic and thermal Enthalpies -1914.770986 Eh
Sum of electronic and thermal Free Energies -1914.885234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4139 6.7677 1.4234 7.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.3876 -246.0768 -262.5170 -8.5583 -8.2576 8.2293

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