GENERAL INFO

Title: /73 73_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475578
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C22H25B2N4O2
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: -1271.24135887 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2093 -3.2565 6.9577 7.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8105 -197.4769 -159.0987 2.7927 6.5856 -3.2256

JOB |

Energies

Energy Value Units
SCF Done: -1271.24135887 Eh
Zero-point correction 0.450248 Eh
Thermal correction to Energy 0.477297 Eh
Thermal correction to Enthalpy 0.478241 Eh
Thermal correction to Gibbs Free Energy 0.390921 Eh
Sum of electronic and zero-point Energies -1270.791111 Eh
Sum of electronic and thermal Energies -1270.764062 Eh
Sum of electronic and thermal Enthalpies -1270.763118 Eh
Sum of electronic and thermal Free Energies -1270.850437 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2093 -3.2565 6.9577 7.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8105 -197.4769 -159.0986 2.7926 6.5856 -3.2256

JOB |

Energies

Energy Value Units
SCF Done: -1272.60824112 Eh

Energy Value Units
HF -1272.6082411 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3407 -3.5279 6.6654 7.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5109 -199.3993 -159.9811 1.3638 6.1881 -3.3548

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