GENERAL INFO

Title: /69 69_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475464
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H22BN2O4
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: -980.976664234 Eh

Spin

S^2

S**2 before annihilation = 0.7909

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1754 -3.8491 0.3539 4.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1316 -133.5859 -115.0430 -11.2521 -0.8757 -7.7492

JOB |

Energies

Energy Value Units
SCF Done: -980.976664234 Eh
Zero-point correction 0.358319 Eh
Thermal correction to Energy 0.381004 Eh
Thermal correction to Enthalpy 0.381948 Eh
Thermal correction to Gibbs Free Energy 0.302810 Eh
Sum of electronic and zero-point Energies -980.618345 Eh
Sum of electronic and thermal Energies -980.595661 Eh
Sum of electronic and thermal Enthalpies -980.594716 Eh
Sum of electronic and thermal Free Energies -980.673854 Eh

Spin

S^2

S**2 before annihilation = 0.7909

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1754 -3.8491 0.3539 4.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1316 -133.5859 -115.0430 -11.2521 -0.8757 -7.7492

JOB |

Energies

Energy Value Units
SCF Done: -982.055182526 Eh

Energy Value Units
HF -982.0551825 Eh

Spin

S^2

S**2 before annihilation = 0.7898

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1967 -3.7277 0.2761 3.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6763 -134.2965 -115.9569 -10.9800 -0.7524 -7.4659

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