GENERAL INFO

Title: 000058519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 4
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: -1055.20081187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9295 -3.6302 2.3331 5.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9190 -130.9213 -136.5790 -15.5302 -0.4570 -2.2712

JOB |

Energies

Energy Value Units
SCF Done: -1055.20083390 Eh
Zero-point correction 0.395884 Eh
Thermal correction to Energy 0.421129 Eh
Thermal correction to Enthalpy 0.422073 Eh
Thermal correction to Gibbs Free Energy 0.336232 Eh
Sum of electronic and zero-point Energies -1054.804950 Eh
Sum of electronic and thermal Energies -1054.779705 Eh
Sum of electronic and thermal Enthalpies -1054.778761 Eh
Sum of electronic and thermal Free Energies -1054.864602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4560 4.2065 -1.8655 5.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7314 -135.2298 -137.1167 17.3838 2.0781 -2.0717

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