GENERAL INFO

Title: /76 76_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476168
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H36BN2O2
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: -1029.46631395 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9116 -2.3938 -2.5654 6.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1586 -162.3411 -144.3467 -13.1594 7.8423 10.4480

JOB |

Energies

Energy Value Units
SCF Done: -1029.46631395 Eh
Zero-point correction 0.536811 Eh
Thermal correction to Energy 0.564807 Eh
Thermal correction to Enthalpy 0.565751 Eh
Thermal correction to Gibbs Free Energy 0.480238 Eh
Sum of electronic and zero-point Energies -1028.929503 Eh
Sum of electronic and thermal Energies -1028.901507 Eh
Sum of electronic and thermal Enthalpies -1028.900563 Eh
Sum of electronic and thermal Free Energies -1028.986076 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9116 -2.3938 -2.5654 6.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1586 -162.3411 -144.3467 -13.1594 7.8423 10.4480

JOB |

Energies

Energy Value Units
SCF Done: -1030.58068968 Eh

Energy Value Units
HF -1030.5806897 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0567 -2.1031 -2.5093 6.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3576 -163.8558 -145.4229 -13.8154 8.1334 10.9456

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