GENERAL INFO

Title: /119 119_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476585
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H26BN3O2P
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: -1076.69992951 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9966 -1.8799 -0.2191 2.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3761 -118.9001 -110.6328 -3.6586 -0.1389 -0.6986

JOB |

Energies

Energy Value Units
SCF Done: -1076.69992951 Eh
Zero-point correction 0.369310 Eh
Thermal correction to Energy 0.394447 Eh
Thermal correction to Enthalpy 0.395391 Eh
Thermal correction to Gibbs Free Energy 0.311443 Eh
Sum of electronic and zero-point Energies -1076.330620 Eh
Sum of electronic and thermal Energies -1076.305483 Eh
Sum of electronic and thermal Enthalpies -1076.304539 Eh
Sum of electronic and thermal Free Energies -1076.388487 Eh

Spin

S^2

S**2 before annihilation = 0.7535

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9966 -1.8799 -0.2191 2.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3760 -118.9001 -110.6328 -3.6587 -0.1389 -0.6986

JOB |

Energies

Energy Value Units
SCF Done: -1077.64866031 Eh

Energy Value Units
HF -1077.6486603 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0819 -1.6969 -0.2049 2.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4971 -119.3380 -111.7813 -4.2989 -0.1746 -0.6457

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