GENERAL INFO

Title: /60 60_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475282
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H35BN3
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: -971.321498419 Eh

Spin

S^2

S**2 before annihilation = 0.7589

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8387 -2.9292 1.3549 5.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2541 -148.5671 -151.6472 -2.1255 -8.2908 -5.3912

JOB |

Energies

Energy Value Units
SCF Done: -971.321498419 Eh
Zero-point correction 0.526637 Eh
Thermal correction to Energy 0.555177 Eh
Thermal correction to Enthalpy 0.556121 Eh
Thermal correction to Gibbs Free Energy 0.466131 Eh
Sum of electronic and zero-point Energies -970.794861 Eh
Sum of electronic and thermal Energies -970.766321 Eh
Sum of electronic and thermal Enthalpies -970.765377 Eh
Sum of electronic and thermal Free Energies -970.855367 Eh

Spin

S^2

S**2 before annihilation = 0.7589

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8387 -2.9292 1.3549 5.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2541 -148.5671 -151.6472 -2.1255 -8.2908 -5.3912

JOB |

Energies

Energy Value Units
SCF Done: -972.357466769 Eh

Energy Value Units
HF -972.3574668 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7480 -2.8832 1.2802 4.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4741 -149.3864 -152.8441 -2.1312 -8.1984 -5.2321

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