GENERAL INFO

Title: /121 121_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476649
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H28BNO3P
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: -1348.24702126 Eh

Spin

S^2

S**2 before annihilation = 0.7708

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4498 -4.2655 1.8154 4.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3923 -144.3873 -146.9994 1.5166 -3.9994 -7.1227

JOB |

Energies

Energy Value Units
SCF Done: -1348.24702126 Eh
Zero-point correction 0.441220 Eh
Thermal correction to Energy 0.469503 Eh
Thermal correction to Enthalpy 0.470448 Eh
Thermal correction to Gibbs Free Energy 0.378550 Eh
Sum of electronic and zero-point Energies -1347.805802 Eh
Sum of electronic and thermal Energies -1347.777518 Eh
Sum of electronic and thermal Enthalpies -1347.776574 Eh
Sum of electronic and thermal Free Energies -1347.868471 Eh

Spin

S^2

S**2 before annihilation = 0.7708

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4498 -4.2655 1.8154 4.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3922 -144.3873 -146.9994 1.5166 -3.9994 -7.1227

JOB |

Energies

Energy Value Units
SCF Done: -1349.49141720 Eh

Energy Value Units
HF -1349.4914172 Eh

Spin

S^2

S**2 before annihilation = 0.7699

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3247 -4.0488 1.7294 4.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7509 -145.3043 -148.4981 1.5062 -3.9792 -7.1289

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