GENERAL INFO

Title: /119 119_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476581
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H28BN3O4P
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: -1266.29746191 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9483 1.4575 1.0928 2.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8802 -127.4627 -137.9603 -0.7776 -9.4414 -6.4565

JOB |

Energies

Energy Value Units
SCF Done: -1266.29746191 Eh
Zero-point correction 0.407585 Eh
Thermal correction to Energy 0.436240 Eh
Thermal correction to Enthalpy 0.437184 Eh
Thermal correction to Gibbs Free Energy 0.344098 Eh
Sum of electronic and zero-point Energies -1265.889877 Eh
Sum of electronic and thermal Energies -1265.861222 Eh
Sum of electronic and thermal Enthalpies -1265.860278 Eh
Sum of electronic and thermal Free Energies -1265.953364 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9483 1.4575 1.0928 2.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8802 -127.4627 -137.9602 -0.7777 -9.4414 -6.4565

JOB |

Energies

Energy Value Units
SCF Done: -1267.46568685 Eh

Energy Value Units
HF -1267.4656869 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0196 1.5263 0.9545 2.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7127 -129.3270 -138.9039 -0.4490 -9.6379 -6.5776

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