GENERAL INFO

Title: 000083344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1105.73215550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0037 -3.2878 3.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9398 -160.1256 -142.1855 -3.0704 -0.0123 -0.0330

JOB |

Energies

Energy Value Units
SCF Done: -1105.73213449 Eh
Zero-point correction 0.325434 Eh
Thermal correction to Energy 0.346768 Eh
Thermal correction to Enthalpy 0.347712 Eh
Thermal correction to Gibbs Free Energy 0.277021 Eh
Sum of electronic and zero-point Energies -1105.406701 Eh
Sum of electronic and thermal Energies -1105.385366 Eh
Sum of electronic and thermal Enthalpies -1105.384422 Eh
Sum of electronic and thermal Free Energies -1105.455114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0015 3.2878 3.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8202 -160.2458 -140.9973 0.9162 -0.0033 -0.0045

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