GENERAL INFO

Title: /63 63_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475348
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H46BN2
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: -1342.04200142 Eh

Spin

S^2

S**2 before annihilation = 0.7562

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3505 1.0396 -3.1107 3.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5282 -203.8904 -212.4127 -1.0086 2.0500 2.9332

JOB |

Energies

Energy Value Units
SCF Done: -1342.04200142 Eh
Zero-point correction 0.712385 Eh
Thermal correction to Energy 0.749236 Eh
Thermal correction to Enthalpy 0.750181 Eh
Thermal correction to Gibbs Free Energy 0.642956 Eh
Sum of electronic and zero-point Energies -1341.329617 Eh
Sum of electronic and thermal Energies -1341.292765 Eh
Sum of electronic and thermal Enthalpies -1341.291821 Eh
Sum of electronic and thermal Free Energies -1341.399046 Eh

Spin

S^2

S**2 before annihilation = 0.7562

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3505 1.0396 -3.1107 3.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5281 -203.8904 -212.4127 -1.0086 2.0501 2.9332

JOB |

Energies

Energy Value Units
SCF Done: -1343.45755290 Eh

Energy Value Units
HF -1343.4575529 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3611 1.0072 -3.0138 3.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2014 -205.5349 -213.5001 -1.0989 2.2217 2.8394

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