GENERAL INFO

Title: 000208477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27NO4
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: -1056.35967402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5393 -0.6614 -0.5429 1.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2516 -135.5102 -137.2345 -1.2484 -9.0422 -2.3060

JOB |

Energies

Energy Value Units
SCF Done: -1056.35959103 Eh
Zero-point correction 0.421890 Eh
Thermal correction to Energy 0.446466 Eh
Thermal correction to Enthalpy 0.447411 Eh
Thermal correction to Gibbs Free Energy 0.361758 Eh
Sum of electronic and zero-point Energies -1055.937701 Eh
Sum of electronic and thermal Energies -1055.913125 Eh
Sum of electronic and thermal Enthalpies -1055.912180 Eh
Sum of electronic and thermal Free Energies -1055.997833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7217 -0.0296 -0.7071 1.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4885 -133.2430 -135.8944 4.7603 -2.8049 -0.3112

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