GENERAL INFO

Title: /116 116_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476534
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H36BNP
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: -1736.72457336 Eh

Spin

S^2

S**2 before annihilation = 0.7885

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7264 -4.6873 -0.3235 4.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4421 -215.3996 -220.4151 -1.1635 -3.7308 1.9372

JOB |

Energies

Energy Value Units
SCF Done: -1736.72457336 Eh
Zero-point correction 0.614004 Eh
Thermal correction to Energy 0.650065 Eh
Thermal correction to Enthalpy 0.651009 Eh
Thermal correction to Gibbs Free Energy 0.541553 Eh
Sum of electronic and zero-point Energies -1736.110569 Eh
Sum of electronic and thermal Energies -1736.074508 Eh
Sum of electronic and thermal Enthalpies -1736.073564 Eh
Sum of electronic and thermal Free Energies -1736.183020 Eh

Spin

S^2

S**2 before annihilation = 0.7885

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7265 -4.6873 -0.3235 4.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4422 -215.3996 -220.4151 -1.1635 -3.7307 1.9372

JOB |

Energies

Energy Value Units
SCF Done: -1738.31457860 Eh

Energy Value Units
HF -1738.3145786 Eh

Spin

S^2

S**2 before annihilation = 0.7866

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7153 -4.5492 -0.2575 4.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4432 -216.2908 -221.1815 -1.2314 -3.7204 1.8453

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