GENERAL INFO

Title: /49 49_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474987
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H23BN3O
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: -734.647602850 Eh

Spin

S^2

S**2 before annihilation = 0.7922

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9166 0.0975 -0.2197 1.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2969 -112.2139 -97.5656 1.7124 1.8866 4.4773

JOB |

Energies

Energy Value Units
SCF Done: -734.647602850 Eh
Zero-point correction 0.349512 Eh
Thermal correction to Energy 0.368402 Eh
Thermal correction to Enthalpy 0.369346 Eh
Thermal correction to Gibbs Free Energy 0.298568 Eh
Sum of electronic and zero-point Energies -734.298091 Eh
Sum of electronic and thermal Energies -734.279201 Eh
Sum of electronic and thermal Enthalpies -734.278257 Eh
Sum of electronic and thermal Free Energies -734.349034 Eh

Spin

S^2

S**2 before annihilation = 0.7922

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9166 0.0976 -0.2197 1.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2969 -112.2139 -97.5656 1.7124 1.8866 4.4773

JOB |

Energies

Energy Value Units
SCF Done: -735.445559105 Eh

Energy Value Units
HF -735.4455591 Eh

Spin

S^2

S**2 before annihilation = 0.7910

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8840 0.0915 -0.2096 1.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0472 -112.6794 -98.2456 1.3141 1.9111 4.4113

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