GENERAL INFO

Title: /103 103_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476637
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H41BF6N3
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: -1954.08480834 Eh

Spin

S^2

S**2 before annihilation = 0.7796

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7518 -11.4139 -0.6597 11.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.4792 -216.5065 -228.4068 -6.3375 13.2882 -0.6096

JOB |

Energies

Energy Value Units
SCF Done: -1954.08480834 Eh
Zero-point correction 0.676134 Eh
Thermal correction to Energy 0.718927 Eh
Thermal correction to Enthalpy 0.719872 Eh
Thermal correction to Gibbs Free Energy 0.594601 Eh
Sum of electronic and zero-point Energies -1953.408675 Eh
Sum of electronic and thermal Energies -1953.365881 Eh
Sum of electronic and thermal Enthalpies -1953.364937 Eh
Sum of electronic and thermal Free Energies -1953.490208 Eh

Spin

S^2

S**2 before annihilation = 0.7796

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7519 -11.4139 -0.6597 11.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.4791 -216.5064 -228.4068 -6.3375 13.2882 -0.6096

JOB |

Energies

Energy Value Units
SCF Done: -1956.25027510 Eh

Energy Value Units
HF -1956.2502751 Eh

Spin

S^2

S**2 before annihilation = 0.7797

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7371 -11.3188 -0.7194 11.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.7743 -218.1607 -230.1625 -6.4010 13.6338 -0.8763

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