GENERAL INFO

Title: /28 28_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477233
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H21BN3
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: -886.744753431 Eh

Spin

S^2

S**2 before annihilation = 0.7646

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7178 -1.1596 -1.6895 6.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5935 -119.1340 -140.0029 5.0638 14.7604 -3.5214

JOB |

Energies

Energy Value Units
SCF Done: -886.744753431 Eh
Zero-point correction 0.361880 Eh
Thermal correction to Energy 0.382833 Eh
Thermal correction to Enthalpy 0.383777 Eh
Thermal correction to Gibbs Free Energy 0.307751 Eh
Sum of electronic and zero-point Energies -886.382874 Eh
Sum of electronic and thermal Energies -886.361920 Eh
Sum of electronic and thermal Enthalpies -886.360976 Eh
Sum of electronic and thermal Free Energies -886.437002 Eh

Spin

S^2

S**2 before annihilation = 0.7646

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7178 -1.1596 -1.6895 6.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5935 -119.1340 -140.0029 5.0638 14.7604 -3.5214

JOB |

Energies

Energy Value Units
SCF Done: -887.686625361 Eh

Energy Value Units
HF -887.6866254 Eh

Spin

S^2

S**2 before annihilation = 0.7646

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5092 -1.1103 -1.6668 5.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3982 -119.7779 -140.9121 4.9517 14.7496 -3.5106

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