GENERAL INFO

Title: compound-R-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194971
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jamieson, Cooper
Formula: C25H35NO6
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1479.40167138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6189 -0.7244 -3.3982 3.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9147 -190.9278 -193.0405 0.3854 8.3942 0.3293

JOB |

Energies

Energy Value Units
SCF Done: -1479.40167138 Eh
Zero-point correction 0.577012 Eh
Thermal correction to Energy 0.611030 Eh
Thermal correction to Enthalpy 0.611974 Eh
Thermal correction to Gibbs Free Energy 0.511644 Eh
Sum of electronic and zero-point Energies -1478.824660 Eh
Sum of electronic and thermal Energies -1478.790642 Eh
Sum of electronic and thermal Enthalpies -1478.789698 Eh
Sum of electronic and thermal Free Energies -1478.890028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6189 -0.7244 -3.3982 3.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9147 -190.9278 -193.0405 0.3854 8.3942 0.3293

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