GENERAL INFO

Title: compound-1-prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194976
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: -1479.44113447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3597 -0.4561 -2.6625 3.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5156 -184.1988 -201.1126 -0.7783 -10.1092 -0.6711

JOB |

Energies

Energy Value Units
SCF Done: -1479.44113447 Eh
Zero-point correction 0.581877 Eh
Thermal correction to Energy 0.613923 Eh
Thermal correction to Enthalpy 0.614867 Eh
Thermal correction to Gibbs Free Energy 0.517168 Eh
Sum of electronic and zero-point Energies -1478.859258 Eh
Sum of electronic and thermal Energies -1478.827212 Eh
Sum of electronic and thermal Enthalpies -1478.826267 Eh
Sum of electronic and thermal Free Energies -1478.923966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3597 -0.4561 -2.6625 3.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5156 -184.1988 -201.1126 -0.7783 -10.1092 -0.6712

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