GENERAL INFO

Title: /142 142_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477091
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C37H41BNO4
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: -1813.34033234 Eh

Spin

S^2

S**2 before annihilation = 0.7801

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2320 -3.5190 1.4902 4.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.2983 -238.8848 -243.1715 -2.6164 -2.6477 -5.2611

JOB |

Energies

Energy Value Units
SCF Done: -1813.34033234 Eh
Zero-point correction 0.705441 Eh
Thermal correction to Energy 0.748706 Eh
Thermal correction to Enthalpy 0.749650 Eh
Thermal correction to Gibbs Free Energy 0.625098 Eh
Sum of electronic and zero-point Energies -1812.634892 Eh
Sum of electronic and thermal Energies -1812.591627 Eh
Sum of electronic and thermal Enthalpies -1812.590682 Eh
Sum of electronic and thermal Free Energies -1812.715234 Eh

Spin

S^2

S**2 before annihilation = 0.7801

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2320 -3.5190 1.4902 4.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.2984 -238.8849 -243.1715 -2.6164 -2.6477 -5.2611

JOB |

Energies

Energy Value Units
SCF Done: -1815.28080623 Eh

Energy Value Units
HF -1815.2808062 Eh

Spin

S^2

S**2 before annihilation = 0.7799

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4704 -3.4780 1.5012 4.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8384 -240.2344 -244.7750 -2.4916 -2.7716 -5.7264

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