GENERAL INFO

Title: /142 142_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477087
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H42BN2
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: -1491.80533476 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1261 7.8265 0.8095 9.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.6758 -198.1616 -221.0304 -1.2158 10.1731 0.6534

JOB |

Energies

Energy Value Units
SCF Done: -1491.80533476 Eh
Zero-point correction 0.688083 Eh
Thermal correction to Energy 0.727140 Eh
Thermal correction to Enthalpy 0.728084 Eh
Thermal correction to Gibbs Free Energy 0.613927 Eh
Sum of electronic and zero-point Energies -1491.117251 Eh
Sum of electronic and thermal Energies -1491.078195 Eh
Sum of electronic and thermal Enthalpies -1491.077251 Eh
Sum of electronic and thermal Free Energies -1491.191408 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1261 7.8265 0.8095 9.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.6757 -198.1616 -221.0304 -1.2159 10.1731 0.6534

JOB |

Energies

Energy Value Units
SCF Done: -1493.37645571 Eh

Energy Value Units
HF -1493.3764557 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9980 7.6905 0.8349 9.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5632 -199.8989 -222.2449 -1.0316 10.3089 0.7143

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