GENERAL INFO

Title: 000071198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 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: -1127.91961158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6060 1.2672 -2.2767 5.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3626 -122.7687 -141.1500 -12.2366 1.3182 -0.0136

JOB |

Energies

Energy Value Units
SCF Done: -1127.91956889 Eh
Zero-point correction 0.357105 Eh
Thermal correction to Energy 0.380599 Eh
Thermal correction to Enthalpy 0.381544 Eh
Thermal correction to Gibbs Free Energy 0.301978 Eh
Sum of electronic and zero-point Energies -1127.562463 Eh
Sum of electronic and thermal Energies -1127.538970 Eh
Sum of electronic and thermal Enthalpies -1127.538025 Eh
Sum of electronic and thermal Free Energies -1127.617591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8796 0.8212 -1.8746 5.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6154 -125.0498 -141.3677 -14.5126 2.1283 0.9869

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