GENERAL INFO

Title: 000043380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 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: -1108.05487439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5285 -0.1379 -1.2554 1.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3901 -131.3037 -141.6878 11.0580 3.1967 6.2805

JOB |

Energies

Energy Value Units
SCF Done: -1108.05489747 Eh
Zero-point correction 0.369434 Eh
Thermal correction to Energy 0.394741 Eh
Thermal correction to Enthalpy 0.395686 Eh
Thermal correction to Gibbs Free Energy 0.312355 Eh
Sum of electronic and zero-point Energies -1107.685463 Eh
Sum of electronic and thermal Energies -1107.660156 Eh
Sum of electronic and thermal Enthalpies -1107.659212 Eh
Sum of electronic and thermal Free Energies -1107.742543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5330 -0.7779 0.9889 1.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6349 -129.4266 -144.5295 -9.7116 -2.6739 2.3627

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