GENERAL INFO

Title: /73 73_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475593
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H28B2N5
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: -1139.37476633 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6100 0.4904 2.7925 2.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5582 -141.7543 -174.9537 5.4538 0.4895 12.5837

JOB |

Energies

Energy Value Units
SCF Done: -1139.37476633 Eh
Zero-point correction 0.473031 Eh
Thermal correction to Energy 0.500462 Eh
Thermal correction to Enthalpy 0.501406 Eh
Thermal correction to Gibbs Free Energy 0.412288 Eh
Sum of electronic and zero-point Energies -1138.901736 Eh
Sum of electronic and thermal Energies -1138.874304 Eh
Sum of electronic and thermal Enthalpies -1138.873360 Eh
Sum of electronic and thermal Free Energies -1138.962478 Eh

Spin

S^2

S**2 before annihilation = 0.7574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6100 0.4904 2.7925 2.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5583 -141.7543 -174.9537 5.4538 0.4895 12.5837

JOB |

Energies

Energy Value Units
SCF Done: -1140.59136051 Eh

Energy Value Units
HF -1140.5913605 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6388 0.5347 2.6862 2.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1748 -144.0167 -175.7886 5.0545 0.3463 12.1476

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