GENERAL INFO

Title: /119 119_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476590
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H26BN3OP
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: -963.496109570 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4863 0.1872 0.4393 4.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1198 -99.8471 -100.8792 -1.6638 -1.2215 -0.7711

JOB |

Energies

Energy Value Units
SCF Done: -963.496109570 Eh
Zero-point correction 0.361378 Eh
Thermal correction to Energy 0.383189 Eh
Thermal correction to Enthalpy 0.384133 Eh
Thermal correction to Gibbs Free Energy 0.309264 Eh
Sum of electronic and zero-point Energies -963.134732 Eh
Sum of electronic and thermal Energies -963.112921 Eh
Sum of electronic and thermal Enthalpies -963.111976 Eh
Sum of electronic and thermal Free Energies -963.186845 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4863 0.1872 0.4393 4.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1198 -99.8471 -100.8792 -1.6638 -1.2215 -0.7711

JOB |

Energies

Energy Value Units
SCF Done: -964.312163486 Eh

Energy Value Units
HF -964.3121635 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5912 0.1365 0.5102 4.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0956 -100.7769 -101.7318 -1.9327 -1.0966 -0.8439

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