GENERAL INFO

Title: 000033926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 O 5
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: -1184.45113373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2590 1.1458 1.5324 1.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5804 -137.9406 -149.0509 -4.0384 -0.1715 -6.8171

JOB |

Energies

Energy Value Units
SCF Done: -1184.45113842 Eh
Zero-point correction 0.397071 Eh
Thermal correction to Energy 0.422242 Eh
Thermal correction to Enthalpy 0.423186 Eh
Thermal correction to Gibbs Free Energy 0.339282 Eh
Sum of electronic and zero-point Energies -1184.054067 Eh
Sum of electronic and thermal Energies -1184.028897 Eh
Sum of electronic and thermal Enthalpies -1184.027952 Eh
Sum of electronic and thermal Free Energies -1184.111857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3572 1.1632 -1.4994 1.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2232 -138.8230 -148.7916 3.5970 0.6330 7.3331

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