GENERAL INFO

Title: compound-R-1-prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194972
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: -1479.39482464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5084 1.1230 1.6434 2.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5071 -191.1284 -196.7747 1.3458 -0.0584 -1.3558

JOB |

Energies

Energy Value Units
SCF Done: -1479.39482464 Eh
Zero-point correction 0.576448 Eh
Thermal correction to Energy 0.610794 Eh
Thermal correction to Enthalpy 0.611738 Eh
Thermal correction to Gibbs Free Energy 0.509903 Eh
Sum of electronic and zero-point Energies -1478.818376 Eh
Sum of electronic and thermal Energies -1478.784031 Eh
Sum of electronic and thermal Enthalpies -1478.783087 Eh
Sum of electronic and thermal Free Energies -1478.884921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5084 1.1230 1.6434 2.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5071 -191.1284 -196.7747 1.3458 -0.0584 -1.3558

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