GENERAL INFO

Title: /60 60_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475285
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C22H34BN2O4
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: -1292.77547175 Eh

Spin

S^2

S**2 before annihilation = 0.7666

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4431 -0.0168 -0.4198 4.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1092 -164.2660 -186.0246 2.8441 -12.5385 6.0052

JOB |

Energies

Energy Value Units
SCF Done: -1292.77547175 Eh
Zero-point correction 0.540947 Eh
Thermal correction to Energy 0.573840 Eh
Thermal correction to Enthalpy 0.574784 Eh
Thermal correction to Gibbs Free Energy 0.474099 Eh
Sum of electronic and zero-point Energies -1292.234525 Eh
Sum of electronic and thermal Energies -1292.201632 Eh
Sum of electronic and thermal Enthalpies -1292.200688 Eh
Sum of electronic and thermal Free Energies -1292.301373 Eh

Spin

S^2

S**2 before annihilation = 0.7666

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4431 -0.0168 -0.4198 4.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1092 -164.2660 -186.0246 2.8441 -12.5385 6.0052

JOB |

Energies

Energy Value Units
SCF Done: -1294.18368321 Eh

Energy Value Units
HF -1294.1836832 Eh

Spin

S^2

S**2 before annihilation = 0.7669

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5918 0.0574 -0.2344 4.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6292 -165.9518 -187.4530 2.5895 -12.9859 6.0373

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