GENERAL INFO

Title: /67 67_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475424
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H52BN2O2
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: -1648.19654751 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8921 -2.5075 -4.2394 5.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1204 -244.2488 -249.1319 10.1921 9.5326 -10.3561

JOB |

Energies

Energy Value Units
SCF Done: -1648.19654751 Eh
Zero-point correction 0.808875 Eh
Thermal correction to Energy 0.854164 Eh
Thermal correction to Enthalpy 0.855108 Eh
Thermal correction to Gibbs Free Energy 0.727975 Eh
Sum of electronic and zero-point Energies -1647.387672 Eh
Sum of electronic and thermal Energies -1647.342384 Eh
Sum of electronic and thermal Enthalpies -1647.341440 Eh
Sum of electronic and thermal Free Energies -1647.468573 Eh

Spin

S^2

S**2 before annihilation = 0.7561

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8921 -2.5076 -4.2394 5.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1204 -244.2487 -249.1318 10.1921 9.5325 -10.3561

JOB |

Energies

Energy Value Units
SCF Done: -1649.95977694 Eh

Energy Value Units
HF -1649.9597769 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9858 -2.5561 -4.2483 5.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.0871 -246.6549 -251.1257 11.2007 10.1360 -10.4816

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