GENERAL INFO

Title: /130 130_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476841
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H20BNP
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: -661.150950709 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6525 -0.0012 3.9130 4.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0288 -65.9831 -75.4950 -0.0044 4.2071 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -661.150950709 Eh
Zero-point correction 0.254960 Eh
Thermal correction to Energy 0.271285 Eh
Thermal correction to Enthalpy 0.272230 Eh
Thermal correction to Gibbs Free Energy 0.210223 Eh
Sum of electronic and zero-point Energies -660.895990 Eh
Sum of electronic and thermal Energies -660.879665 Eh
Sum of electronic and thermal Enthalpies -660.878721 Eh
Sum of electronic and thermal Free Energies -660.940728 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6525 -0.0012 3.9130 4.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0288 -65.9831 -75.4950 -0.0044 4.2071 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -661.629758428 Eh

Energy Value Units
HF -661.6297584 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5639 -0.0013 3.8065 4.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4081 -66.6103 -75.7538 -0.0044 4.3233 0.0039

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