GENERAL INFO

Title: 000256636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27NO7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1243.82374726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8482 -5.8862 -1.4998 6.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1327 -158.7115 -145.0829 1.8464 1.4022 -2.9782

JOB |

Energies

Energy Value Units
SCF Done: -1243.82370775 Eh
Zero-point correction 0.425801 Eh
Thermal correction to Energy 0.454965 Eh
Thermal correction to Enthalpy 0.455909 Eh
Thermal correction to Gibbs Free Energy 0.361702 Eh
Sum of electronic and zero-point Energies -1243.397907 Eh
Sum of electronic and thermal Energies -1243.368743 Eh
Sum of electronic and thermal Enthalpies -1243.367798 Eh
Sum of electronic and thermal Free Energies -1243.462006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3269 6.2625 0.6185 6.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9162 -161.5090 -144.8150 4.3435 -0.1319 -2.4027

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