GENERAL INFO

Title: 000049497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1053.97184935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7307 -0.7989 2.3050 2.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3903 -106.7044 -137.0398 -17.4490 0.4060 6.4285

JOB |

Energies

Energy Value Units
SCF Done: -1053.97189184 Eh
Zero-point correction 0.378083 Eh
Thermal correction to Energy 0.400038 Eh
Thermal correction to Enthalpy 0.400982 Eh
Thermal correction to Gibbs Free Energy 0.325796 Eh
Sum of electronic and zero-point Energies -1053.593809 Eh
Sum of electronic and thermal Energies -1053.571854 Eh
Sum of electronic and thermal Enthalpies -1053.570910 Eh
Sum of electronic and thermal Free Energies -1053.646096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5912 0.2505 2.5213 2.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5927 -115.8111 -138.3301 -28.4921 1.2022 -1.4644

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