GENERAL INFO

Title: /142 142_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477078
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C32H33BN
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: -1317.58022006 Eh

Spin

S^2

S**2 before annihilation = 0.7800

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2768 -0.2462 -0.3574 2.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4123 -193.4153 -198.6014 0.0972 3.6045 2.8150

JOB |

Energies

Energy Value Units
SCF Done: -1317.58022006 Eh
Zero-point correction 0.567951 Eh
Thermal correction to Energy 0.599795 Eh
Thermal correction to Enthalpy 0.600739 Eh
Thermal correction to Gibbs Free Energy 0.502947 Eh
Sum of electronic and zero-point Energies -1317.012269 Eh
Sum of electronic and thermal Energies -1316.980425 Eh
Sum of electronic and thermal Enthalpies -1316.979481 Eh
Sum of electronic and thermal Free Energies -1317.077273 Eh

Spin

S^2

S**2 before annihilation = 0.7800

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2768 -0.2462 -0.3574 2.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4121 -193.4152 -198.6014 0.0972 3.6044 2.8150

JOB |

Energies

Energy Value Units
SCF Done: -1318.95770200 Eh

Energy Value Units
HF -1318.957702 Eh

Spin

S^2

S**2 before annihilation = 0.7798

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1998 -0.2268 -0.3454 2.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5314 -194.6961 -199.6859 0.2449 3.4604 2.7579

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