GENERAL INFO

Title: /77 77_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475649
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H32B3N6O
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: -1182.37204000 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5376 1.1693 0.5702 3.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5735 -153.4562 -172.5140 -9.3376 -5.3905 -4.2117

JOB |

Energies

Energy Value Units
SCF Done: -1182.37204000 Eh
Zero-point correction 0.510113 Eh
Thermal correction to Energy 0.538333 Eh
Thermal correction to Enthalpy 0.539277 Eh
Thermal correction to Gibbs Free Energy 0.453173 Eh
Sum of electronic and zero-point Energies -1181.861927 Eh
Sum of electronic and thermal Energies -1181.833707 Eh
Sum of electronic and thermal Enthalpies -1181.832763 Eh
Sum of electronic and thermal Free Energies -1181.918867 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5376 1.1693 0.5702 3.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5735 -153.4561 -172.5140 -9.3376 -5.3905 -4.2117

JOB |

Energies

Energy Value Units
SCF Done: -1183.63587354 Eh

Energy Value Units
HF -1183.6358735 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5639 1.0958 0.6592 3.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3591 -154.3718 -173.4566 -9.0697 -5.8105 -4.3339

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