GENERAL INFO

Title: 000056182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36757
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: -1184.42954921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4397 -2.4243 -3.9916 4.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0180 -137.5302 -150.8215 -6.1212 4.8904 -5.5053

JOB |

Energies

Energy Value Units
SCF Done: -1184.42948700 Eh
Zero-point correction 0.396736 Eh
Thermal correction to Energy 0.422466 Eh
Thermal correction to Enthalpy 0.423410 Eh
Thermal correction to Gibbs Free Energy 0.339198 Eh
Sum of electronic and zero-point Energies -1184.032751 Eh
Sum of electronic and thermal Energies -1184.007021 Eh
Sum of electronic and thermal Enthalpies -1184.006077 Eh
Sum of electronic and thermal Free Energies -1184.090289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8191 3.5231 3.2845 4.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7687 -144.9251 -151.0270 9.5124 -7.8831 -4.0071

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