GENERAL INFO

Title: /93 93_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476039
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H26BNP
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: -1235.75069210 Eh

Spin

S^2

S**2 before annihilation = 0.7534

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9700 0.1499 4.2927 4.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0751 -139.6885 -157.1749 1.4338 -0.5092 -0.0757

JOB |

Energies

Energy Value Units
SCF Done: -1235.75069210 Eh
Zero-point correction 0.418720 Eh
Thermal correction to Energy 0.444126 Eh
Thermal correction to Enthalpy 0.445070 Eh
Thermal correction to Gibbs Free Energy 0.359157 Eh
Sum of electronic and zero-point Energies -1235.331972 Eh
Sum of electronic and thermal Energies -1235.306566 Eh
Sum of electronic and thermal Enthalpies -1235.305622 Eh
Sum of electronic and thermal Free Energies -1235.391535 Eh

Spin

S^2

S**2 before annihilation = 0.7534

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9700 0.1499 4.2927 4.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0751 -139.6885 -157.1749 1.4338 -0.5092 -0.0757

JOB |

Energies

Energy Value Units
SCF Done: -1236.82402306 Eh

Energy Value Units
HF -1236.8240231 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8981 0.1403 4.1608 4.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5611 -140.4593 -157.3802 1.3208 -0.5290 -0.0197

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