GENERAL INFO

Title: /109 109_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476376
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H21BN3O
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: -885.735473799 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9900 0.7487 -1.9918 2.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0230 -127.4434 -130.6104 1.4475 1.9079 5.9925

JOB |

Energies

Energy Value Units
SCF Done: -885.735473799 Eh
Zero-point correction 0.354812 Eh
Thermal correction to Energy 0.372894 Eh
Thermal correction to Enthalpy 0.373838 Eh
Thermal correction to Gibbs Free Energy 0.308518 Eh
Sum of electronic and zero-point Energies -885.380662 Eh
Sum of electronic and thermal Energies -885.362580 Eh
Sum of electronic and thermal Enthalpies -885.361635 Eh
Sum of electronic and thermal Free Energies -885.426956 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9900 0.7487 -1.9918 2.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0230 -127.4434 -130.6104 1.4475 1.9079 5.9925

JOB |

Energies

Energy Value Units
SCF Done: -886.681305417 Eh

Energy Value Units
HF -886.6813054 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0235 0.8242 -1.9285 2.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4916 -127.5739 -131.2060 1.7485 1.8542 6.0140

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