GENERAL INFO

Title: /129 129_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476819
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C32H34BN2O
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: -1447.91987049 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3666 1.7039 2.0251 2.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0559 -206.6823 -213.2966 2.8103 2.5813 -3.0780

JOB |

Energies

Energy Value Units
SCF Done: -1447.91987049 Eh
Zero-point correction 0.590080 Eh
Thermal correction to Energy 0.623258 Eh
Thermal correction to Enthalpy 0.624202 Eh
Thermal correction to Gibbs Free Energy 0.519506 Eh
Sum of electronic and zero-point Energies -1447.329790 Eh
Sum of electronic and thermal Energies -1447.296613 Eh
Sum of electronic and thermal Enthalpies -1447.295669 Eh
Sum of electronic and thermal Free Energies -1447.400364 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3666 1.7039 2.0251 2.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0558 -206.6822 -213.2966 2.8103 2.5813 -3.0780

JOB |

Energies

Energy Value Units
SCF Done: -1449.45390189 Eh

Energy Value Units
HF -1449.4539019 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3042 1.7085 2.1482 2.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1457 -208.0043 -214.4901 2.8166 2.0540 -3.7075

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