GENERAL INFO

Title: /123 123_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476683
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H35BNO
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: -1165.46260857 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8085 -1.0149 -0.0252 6.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7341 -174.0117 -177.4016 -5.9895 9.8560 1.5231

JOB |

Energies

Energy Value Units
SCF Done: -1165.46260857 Eh
Zero-point correction 0.561285 Eh
Thermal correction to Energy 0.590126 Eh
Thermal correction to Enthalpy 0.591070 Eh
Thermal correction to Gibbs Free Energy 0.503189 Eh
Sum of electronic and zero-point Energies -1164.901324 Eh
Sum of electronic and thermal Energies -1164.872483 Eh
Sum of electronic and thermal Enthalpies -1164.871539 Eh
Sum of electronic and thermal Free Energies -1164.959420 Eh

Spin

S^2

S**2 before annihilation = 0.7545

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8085 -1.0149 -0.0252 6.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7341 -174.0117 -177.4016 -5.9896 9.8560 1.5231

JOB |

Energies

Energy Value Units
SCF Done: -1166.69716376 Eh

Energy Value Units
HF -1166.6971638 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8526 -1.0049 0.1021 6.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5459 -174.8180 -179.2114 -5.6209 10.4997 1.6578

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