GENERAL INFO

Title: /24 24_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474409
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H25B2N4
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: -1425.53878217 Eh

Spin

S^2

S**2 before annihilation = 0.7766

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0455 0.7484 1.6470 2.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9006 -189.5800 -209.3993 -0.2727 -1.7502 10.8414

JOB |

Energies

Energy Value Units
SCF Done: -1425.53878217 Eh
Zero-point correction 0.489440 Eh
Thermal correction to Energy 0.517312 Eh
Thermal correction to Enthalpy 0.518257 Eh
Thermal correction to Gibbs Free Energy 0.427014 Eh
Sum of electronic and zero-point Energies -1425.049342 Eh
Sum of electronic and thermal Energies -1425.021470 Eh
Sum of electronic and thermal Enthalpies -1425.020526 Eh
Sum of electronic and thermal Free Energies -1425.111768 Eh

Spin

S^2

S**2 before annihilation = 0.7766

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0455 0.7484 1.6470 2.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9006 -189.5800 -209.3993 -0.2727 -1.7502 10.8414

JOB |

Energies

Energy Value Units
SCF Done: -1427.03645284 Eh

Energy Value Units
HF -1427.0364528 Eh

Spin

S^2

S**2 before annihilation = 0.7769

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9751 0.7401 1.6186 2.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6453 -190.5660 -209.8929 -0.2730 -1.6306 11.3498

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