GENERAL INFO

Title: /22 22_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474378
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H19BN3O4
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: -1262.24267641 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0492 2.4063 4.0635 4.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8017 -131.2603 -167.4729 -8.8850 8.4168 -4.2443

JOB |

Energies

Energy Value Units
SCF Done: -1262.24267641 Eh
Zero-point correction 0.368301 Eh
Thermal correction to Energy 0.393245 Eh
Thermal correction to Enthalpy 0.394189 Eh
Thermal correction to Gibbs Free Energy 0.310794 Eh
Sum of electronic and zero-point Energies -1261.874375 Eh
Sum of electronic and thermal Energies -1261.849431 Eh
Sum of electronic and thermal Enthalpies -1261.848487 Eh
Sum of electronic and thermal Free Energies -1261.931882 Eh

Spin

S^2

S**2 before annihilation = 0.7597

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0492 2.4063 4.0635 4.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8018 -131.2603 -167.4729 -8.8850 8.4168 -4.2443

JOB |

Energies

Energy Value Units
SCF Done: -1263.61694909 Eh

Energy Value Units
HF -1263.6169491 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0652 2.4289 4.1023 4.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3817 -132.2305 -168.9251 -9.0340 8.8361 -4.7494

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