GENERAL INFO

Title: /61 61_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475304
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H42BN2
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: -1301.52807708 Eh

Spin

S^2

S**2 before annihilation = 0.7562

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2502 0.0001 -2.9924 3.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8252 -194.9856 -206.5446 0.0004 -0.0754 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1301.52807708 Eh
Zero-point correction 0.661235 Eh
Thermal correction to Energy 0.696033 Eh
Thermal correction to Enthalpy 0.696977 Eh
Thermal correction to Gibbs Free Energy 0.593032 Eh
Sum of electronic and zero-point Energies -1300.866842 Eh
Sum of electronic and thermal Energies -1300.832045 Eh
Sum of electronic and thermal Enthalpies -1300.831100 Eh
Sum of electronic and thermal Free Energies -1300.935045 Eh

Spin

S^2

S**2 before annihilation = 0.7562

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2502 0.0001 -2.9924 3.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8252 -194.9856 -206.5446 0.0004 -0.0754 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1302.89978529 Eh

Energy Value Units
HF -1302.8997853 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2726 0.0002 -2.9114 2.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0248 -196.6315 -208.0919 0.0004 0.0047 -0.0010

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