GENERAL INFO

Title: /38 38_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474727
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H21BN3O4
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: -1111.13396161 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2966 -1.1651 -1.9172 5.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5548 -154.3644 -145.2416 25.2130 -7.3190 -5.1432

JOB |

Energies

Energy Value Units
SCF Done: -1111.13396161 Eh
Zero-point correction 0.361786 Eh
Thermal correction to Energy 0.386377 Eh
Thermal correction to Enthalpy 0.387321 Eh
Thermal correction to Gibbs Free Energy 0.301286 Eh
Sum of electronic and zero-point Energies -1110.772175 Eh
Sum of electronic and thermal Energies -1110.747584 Eh
Sum of electronic and thermal Enthalpies -1110.746640 Eh
Sum of electronic and thermal Free Energies -1110.832676 Eh

Spin

S^2

S**2 before annihilation = 0.7607

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2966 -1.1651 -1.9172 5.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5547 -154.3644 -145.2416 25.2130 -7.3190 -5.1432

JOB |

Energies

Energy Value Units
SCF Done: -1112.35584989 Eh

Energy Value Units
HF -1112.3558499 Eh

Spin

S^2

S**2 before annihilation = 0.7604

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3112 -1.0549 -1.9440 5.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2242 -154.8959 -146.6604 25.2091 -7.5454 -5.2292

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