GENERAL INFO

Title: /23 23_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474396
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H19BNO2
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: -1040.65591853 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5139 5.2039 2.0411 6.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9134 -116.0746 -145.4894 -10.0292 3.9723 4.8120

JOB |

Energies

Energy Value Units
SCF Done: -1040.65591853 Eh
Zero-point correction 0.356545 Eh
Thermal correction to Energy 0.377496 Eh
Thermal correction to Enthalpy 0.378440 Eh
Thermal correction to Gibbs Free Energy 0.304785 Eh
Sum of electronic and zero-point Energies -1040.299373 Eh
Sum of electronic and thermal Energies -1040.278423 Eh
Sum of electronic and thermal Enthalpies -1040.277478 Eh
Sum of electronic and thermal Free Energies -1040.351133 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5139 5.2039 2.0411 6.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9133 -116.0745 -145.4893 -10.0292 3.9723 4.8120

JOB |

Energies

Energy Value Units
SCF Done: -1041.76816421 Eh

Energy Value Units
HF -1041.7681642 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7393 5.1232 1.9758 6.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8089 -116.3915 -146.1406 -9.8969 4.2202 4.8068

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