GENERAL INFO

Title: R-1-prime-serine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194970
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jamieson, Cooper
Formula: C26H39NO7
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: -1595.09346800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5426 1.8771 -2.1137 4.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6534 -204.3320 -203.5464 26.1500 -1.8800 5.2281

JOB |

Energies

Energy Value Units
SCF Done: -1595.09346800 Eh
Zero-point correction 0.631698 Eh
Thermal correction to Energy 0.670486 Eh
Thermal correction to Enthalpy 0.671430 Eh
Thermal correction to Gibbs Free Energy 0.557747 Eh
Sum of electronic and zero-point Energies -1594.461770 Eh
Sum of electronic and thermal Energies -1594.422982 Eh
Sum of electronic and thermal Enthalpies -1594.422038 Eh
Sum of electronic and thermal Free Energies -1594.535721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5426 1.8771 -2.1137 4.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6534 -204.3319 -203.5463 26.1500 -1.8800 5.2282

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