GENERAL INFO

Title: /117 117_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476546
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C28H37BOP
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: -1529.37054712 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3004 -2.6735 -0.7697 3.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2901 -184.6815 -193.3670 7.2273 -0.3850 7.8238

JOB |

Energies

Energy Value Units
SCF Done: -1529.37054712 Eh
Zero-point correction 0.586792 Eh
Thermal correction to Energy 0.619769 Eh
Thermal correction to Enthalpy 0.620714 Eh
Thermal correction to Gibbs Free Energy 0.522252 Eh
Sum of electronic and zero-point Energies -1528.783755 Eh
Sum of electronic and thermal Energies -1528.750778 Eh
Sum of electronic and thermal Enthalpies -1528.749834 Eh
Sum of electronic and thermal Free Energies -1528.848296 Eh

Spin

S^2

S**2 before annihilation = 0.7543

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3004 -2.6735 -0.7697 3.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2901 -184.6815 -193.3670 7.2273 -0.3849 7.8238

JOB |

Energies

Energy Value Units
SCF Done: -1530.74939322 Eh

Energy Value Units
HF -1530.7493932 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4340 -2.7184 -0.7328 3.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9530 -185.9755 -194.3640 6.6069 -0.3741 8.0587

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