GENERAL INFO

Title: 000002825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2300
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: -1054.01880991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7935 1.4363 -2.1570 3.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6220 -120.7192 -144.0470 -6.5633 2.1153 -1.1975

JOB |

Energies

Energy Value Units
SCF Done: -1054.01881732 Eh
Zero-point correction 0.379764 Eh
Thermal correction to Energy 0.400897 Eh
Thermal correction to Enthalpy 0.401841 Eh
Thermal correction to Gibbs Free Energy 0.328467 Eh
Sum of electronic and zero-point Energies -1053.639054 Eh
Sum of electronic and thermal Energies -1053.617921 Eh
Sum of electronic and thermal Enthalpies -1053.616977 Eh
Sum of electronic and thermal Free Energies -1053.690350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4742 1.8005 -2.1255 3.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0305 -123.1652 -143.9913 -4.7050 2.8766 -0.3691

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