GENERAL INFO

Title: /73 73_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475587
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H24B2IN4
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1494.25564288 Eh

Spin

S^2

S**2 before annihilation = 0.7616

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8339 0.2515 1.0507 1.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5119 -176.8851 -211.1611 21.0064 -8.6471 -9.9808

JOB |

Energies

Energy Value Units
SCF Done: -1494.25564288 Eh
Zero-point correction 0.442975 Eh
Thermal correction to Energy 0.471506 Eh
Thermal correction to Enthalpy 0.472450 Eh
Thermal correction to Gibbs Free Energy 0.375654 Eh
Sum of electronic and zero-point Energies -1493.812668 Eh
Sum of electronic and thermal Energies -1493.784137 Eh
Sum of electronic and thermal Enthalpies -1493.783193 Eh
Sum of electronic and thermal Free Energies -1493.879989 Eh

Spin

S^2

S**2 before annihilation = 0.7616

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8339 0.2515 1.0507 1.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5120 -176.8851 -211.1611 21.0064 -8.6471 -9.9808

JOB |

Energies

Energy Value Units
SCF Done: -1495.53294470 Eh

Energy Value Units
HF -1495.5329447 Eh

Spin

S^2

S**2 before annihilation = 0.7610

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7772 0.2845 1.1892 1.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5893 -177.9298 -212.9434 20.1764 -8.2206 -9.4367

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