GENERAL INFO

Title: /55 55_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475141
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H39BN3
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: -1126.00653401 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7957 2.5432 -4.0088 5.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1831 -180.0099 -172.8047 7.1480 0.8731 5.7227

JOB |

Energies

Energy Value Units
SCF Done: -1126.00653401 Eh
Zero-point correction 0.601999 Eh
Thermal correction to Energy 0.630695 Eh
Thermal correction to Enthalpy 0.631639 Eh
Thermal correction to Gibbs Free Energy 0.540773 Eh
Sum of electronic and zero-point Energies -1125.404535 Eh
Sum of electronic and thermal Energies -1125.375839 Eh
Sum of electronic and thermal Enthalpies -1125.374895 Eh
Sum of electronic and thermal Free Energies -1125.465761 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7957 2.5432 -4.0088 5.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1831 -180.0099 -172.8047 7.1480 0.8731 5.7227

JOB |

Energies

Energy Value Units
SCF Done: -1127.19893395 Eh

Energy Value Units
HF -1127.198934 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7655 2.4466 -3.8815 4.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4326 -181.2531 -173.4647 7.4414 0.9504 5.7555

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