GENERAL INFO

Title: /122 122_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476652
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H24BNO3P
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: -1117.42199367 Eh

Spin

S^2

S**2 before annihilation = 0.7695

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8037 0.9186 1.9364 4.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2493 -119.0219 -116.6522 3.2271 -0.9890 1.6203

JOB |

Energies

Energy Value Units
SCF Done: -1117.42199367 Eh
Zero-point correction 0.357456 Eh
Thermal correction to Energy 0.380966 Eh
Thermal correction to Enthalpy 0.381910 Eh
Thermal correction to Gibbs Free Energy 0.301649 Eh
Sum of electronic and zero-point Energies -1117.064538 Eh
Sum of electronic and thermal Energies -1117.041028 Eh
Sum of electronic and thermal Enthalpies -1117.040084 Eh
Sum of electronic and thermal Free Energies -1117.120345 Eh

Spin

S^2

S**2 before annihilation = 0.7695

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8037 0.9186 1.9364 4.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2493 -119.0219 -116.6522 3.2271 -0.9890 1.6203

JOB |

Energies

Energy Value Units
SCF Done: -1118.42818179 Eh

Energy Value Units
HF -1118.4281818 Eh

Spin

S^2

S**2 before annihilation = 0.7688

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6551 0.8728 1.8344 4.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2167 -119.8384 -117.1245 3.5375 -1.0812 1.8783

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