GENERAL INFO

Title: /129 129_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476810
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H36BN2O4
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: -1750.72922628 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6799 -0.8502 1.8434 4.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9801 -230.2038 -233.0305 13.5050 -5.9039 -0.4993

JOB |

Energies

Energy Value Units
SCF Done: -1750.72922628 Eh
Zero-point correction 0.637333 Eh
Thermal correction to Energy 0.675715 Eh
Thermal correction to Enthalpy 0.676659 Eh
Thermal correction to Gibbs Free Energy 0.559617 Eh
Sum of electronic and zero-point Energies -1750.091893 Eh
Sum of electronic and thermal Energies -1750.053511 Eh
Sum of electronic and thermal Enthalpies -1750.052567 Eh
Sum of electronic and thermal Free Energies -1750.169609 Eh

Spin

S^2

S**2 before annihilation = 0.7599

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6799 -0.8502 1.8434 4.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9801 -230.2037 -233.0305 13.5050 -5.9039 -0.4993

JOB |

Energies

Energy Value Units
SCF Done: -1752.60981219 Eh

Energy Value Units
HF -1752.6098122 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7148 -0.8619 1.7910 4.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7614 -231.5695 -234.2650 13.5843 -5.9796 -0.0208

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