GENERAL INFO

Title: /105 105_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476279
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H22BN2O2
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: -830.603174867 Eh

Spin

S^2

S**2 before annihilation = 0.7921

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2386 0.0042 -0.6639 0.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2323 -99.3030 -124.7406 -0.0215 5.6587 0.1143

JOB |

Energies

Energy Value Units
SCF Done: -830.603174867 Eh
Zero-point correction 0.349244 Eh
Thermal correction to Energy 0.370450 Eh
Thermal correction to Enthalpy 0.371394 Eh
Thermal correction to Gibbs Free Energy 0.297109 Eh
Sum of electronic and zero-point Energies -830.253931 Eh
Sum of electronic and thermal Energies -830.232725 Eh
Sum of electronic and thermal Enthalpies -830.231781 Eh
Sum of electronic and thermal Free Energies -830.306066 Eh

Spin

S^2

S**2 before annihilation = 0.7921

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2386 0.0042 -0.6639 0.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2323 -99.3030 -124.7406 -0.0215 5.6587 0.1143

JOB |

Energies

Energy Value Units
SCF Done: -831.506446244 Eh

Energy Value Units
HF -831.5064462 Eh

Spin

S^2

S**2 before annihilation = 0.7907

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3637 0.0046 -0.6800 0.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0405 -100.6356 -125.5489 -0.0229 5.8182 0.1113

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