GENERAL INFO

Title: /67 67_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475421
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: -1837.76438814 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6843 0.6083 2.1710 4.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.1420 -261.5413 -248.6234 -2.6344 -4.1129 4.0392

JOB |

Energies

Energy Value Units
SCF Done: -1837.76438814 Eh
Zero-point correction 0.847567 Eh
Thermal correction to Energy 0.895317 Eh
Thermal correction to Enthalpy 0.896261 Eh
Thermal correction to Gibbs Free Energy 0.765494 Eh
Sum of electronic and zero-point Energies -1836.916821 Eh
Sum of electronic and thermal Energies -1836.869071 Eh
Sum of electronic and thermal Enthalpies -1836.868127 Eh
Sum of electronic and thermal Free Energies -1836.998894 Eh

Spin

S^2

S**2 before annihilation = 0.7598

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6843 0.6083 2.1710 4.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.1420 -261.5413 -248.6234 -2.6344 -4.1129 4.0392

JOB |

Energies

Energy Value Units
SCF Done: -1839.74424858 Eh

Energy Value Units
HF -1839.7442486 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7555 0.5011 2.1525 4.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.8774 -263.9471 -250.4673 -2.1908 -4.0554 4.2178

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