GENERAL INFO

Title: compound-4-prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194974
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: -1479.44324062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9692 -1.4047 -0.4739 1.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7352 -181.9583 -197.6926 -1.0313 -2.1526 1.5830

JOB |

Energies

Energy Value Units
SCF Done: -1479.44324062 Eh
Zero-point correction 0.581248 Eh
Thermal correction to Energy 0.613478 Eh
Thermal correction to Enthalpy 0.614422 Eh
Thermal correction to Gibbs Free Energy 0.517873 Eh
Sum of electronic and zero-point Energies -1478.861993 Eh
Sum of electronic and thermal Energies -1478.829762 Eh
Sum of electronic and thermal Enthalpies -1478.828818 Eh
Sum of electronic and thermal Free Energies -1478.925368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9692 -1.4047 -0.4739 1.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7351 -181.9583 -197.6926 -1.0313 -2.1526 1.5830

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