GENERAL INFO

Title: /129 129_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476818
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: -1447.93515067 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0758 2.6035 5.0776 5.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5202 -200.7445 -224.0872 5.6967 -2.4174 -10.5761

JOB |

Energies

Energy Value Units
SCF Done: -1447.93515067 Eh
Zero-point correction 0.592063 Eh
Thermal correction to Energy 0.623885 Eh
Thermal correction to Enthalpy 0.624829 Eh
Thermal correction to Gibbs Free Energy 0.524084 Eh
Sum of electronic and zero-point Energies -1447.343088 Eh
Sum of electronic and thermal Energies -1447.311266 Eh
Sum of electronic and thermal Enthalpies -1447.310321 Eh
Sum of electronic and thermal Free Energies -1447.411066 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0758 2.6035 5.0776 5.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5201 -200.7444 -224.0872 5.6967 -2.4174 -10.5761

JOB |

Energies

Energy Value Units
SCF Done: -1449.46422274 Eh

Energy Value Units
HF -1449.4642227 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2538 2.7161 5.0714 5.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9044 -202.2918 -224.7120 4.9834 -2.8501 -11.1425

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