GENERAL INFO

Title: compound-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194975
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: -1479.44556550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1424 -0.2176 0.1747 0.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7198 -194.4859 -191.2146 10.8528 2.0342 -6.9718

JOB |

Energies

Energy Value Units
SCF Done: -1479.44556550 Eh
Zero-point correction 0.582489 Eh
Thermal correction to Energy 0.613329 Eh
Thermal correction to Enthalpy 0.614273 Eh
Thermal correction to Gibbs Free Energy 0.521424 Eh
Sum of electronic and zero-point Energies -1478.863077 Eh
Sum of electronic and thermal Energies -1478.832237 Eh
Sum of electronic and thermal Enthalpies -1478.831292 Eh
Sum of electronic and thermal Free Energies -1478.924142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1424 -0.2176 0.1747 0.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7198 -194.4859 -191.2147 10.8528 2.0341 -6.9718

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