GENERAL INFO

Title: /28 28_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474489
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H18BN2O2
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: -1018.60655093 Eh

Spin

S^2

S**2 before annihilation = 0.7664

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1460 -0.5458 -1.0016 5.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1550 -132.5080 -142.9671 8.1390 -9.8997 0.2329

JOB |

Energies

Energy Value Units
SCF Done: -1018.60655093 Eh
Zero-point correction 0.338236 Eh
Thermal correction to Energy 0.359626 Eh
Thermal correction to Enthalpy 0.360570 Eh
Thermal correction to Gibbs Free Energy 0.285675 Eh
Sum of electronic and zero-point Energies -1018.268315 Eh
Sum of electronic and thermal Energies -1018.246925 Eh
Sum of electronic and thermal Enthalpies -1018.245981 Eh
Sum of electronic and thermal Free Energies -1018.320876 Eh

Spin

S^2

S**2 before annihilation = 0.7664

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1460 -0.5458 -1.0016 5.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1550 -132.5080 -142.9671 8.1391 -9.8997 0.2329

JOB |

Energies

Energy Value Units
SCF Done: -1019.70070119 Eh

Energy Value Units
HF -1019.7007012 Eh

Spin

S^2

S**2 before annihilation = 0.7664

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0122 -0.6806 -0.9090 5.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9715 -133.5209 -144.1443 7.9960 -9.8982 0.6266

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