GENERAL INFO

Title: /63 63_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475333
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C36H54BN2O4
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: -1837.80106853 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5051 -1.7949 -0.3419 2.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.5003 -249.4355 -253.6850 3.5780 -4.7516 -1.0111

JOB |

Energies

Energy Value Units
SCF Done: -1837.80106853 Eh
Zero-point correction 0.849537 Eh
Thermal correction to Energy 0.897772 Eh
Thermal correction to Enthalpy 0.898716 Eh
Thermal correction to Gibbs Free Energy 0.765922 Eh
Sum of electronic and zero-point Energies -1836.951532 Eh
Sum of electronic and thermal Energies -1836.903297 Eh
Sum of electronic and thermal Enthalpies -1836.902352 Eh
Sum of electronic and thermal Free Energies -1837.035147 Eh

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5051 -1.7949 -0.3419 2.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.5005 -249.4356 -253.6851 3.5780 -4.7517 -1.0111

JOB |

Energies

Energy Value Units
SCF Done: -1839.78002731 Eh

Energy Value Units
HF -1839.7800273 Eh

Spin

S^2

S**2 before annihilation = 0.7562

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6431 -1.8987 -0.4328 2.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.2144 -252.2745 -255.5497 3.0961 -4.3514 -1.2352

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