GENERAL INFO

Title: /67 67_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475435
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: -1342.04381916 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3681 0.7515 -3.2260 3.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9488 -204.1270 -213.6968 -0.2705 2.6527 4.1590

JOB |

Energies

Energy Value Units
SCF Done: -1342.04381916 Eh
Zero-point correction 0.711623 Eh
Thermal correction to Energy 0.748455 Eh
Thermal correction to Enthalpy 0.749399 Eh
Thermal correction to Gibbs Free Energy 0.642785 Eh
Sum of electronic and zero-point Energies -1341.332196 Eh
Sum of electronic and thermal Energies -1341.295364 Eh
Sum of electronic and thermal Enthalpies -1341.294420 Eh
Sum of electronic and thermal Free Energies -1341.401034 Eh

Spin

S^2

S**2 before annihilation = 0.7561

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3681 0.7515 -3.2260 3.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9490 -204.1271 -213.6969 -0.2706 2.6527 4.1590

JOB |

Energies

Energy Value Units
SCF Done: -1343.45968588 Eh

Energy Value Units
HF -1343.4596859 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3404 0.7200 -3.1282 3.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4726 -205.9429 -215.0324 -0.3006 2.9744 4.3013

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