GENERAL INFO

Title: /22 22_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474358
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H17BN3O2
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: -1072.70058797 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8647 -1.2307 -2.9204 4.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4461 -113.0689 -144.2242 15.7523 -5.2609 4.8110

JOB |

Energies

Energy Value Units
SCF Done: -1072.70058797 Eh
Zero-point correction 0.333060 Eh
Thermal correction to Energy 0.353654 Eh
Thermal correction to Enthalpy 0.354598 Eh
Thermal correction to Gibbs Free Energy 0.282036 Eh
Sum of electronic and zero-point Energies -1072.367528 Eh
Sum of electronic and thermal Energies -1072.346934 Eh
Sum of electronic and thermal Enthalpies -1072.345990 Eh
Sum of electronic and thermal Free Energies -1072.418552 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8647 -1.2307 -2.9204 4.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4461 -113.0689 -144.2242 15.7523 -5.2609 4.8110

JOB |

Energies

Energy Value Units
SCF Done: -1073.85198917 Eh

Energy Value Units
HF -1073.8519892 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1079 -1.2130 -2.9239 5.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1585 -113.0738 -145.0761 16.0715 -5.7386 4.9403

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