GENERAL INFO

Title: 000203201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1106.93339143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6104 -0.1093 0.8826 1.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8425 -143.1723 -141.5941 -19.8443 -0.3424 0.8361

JOB |

Energies

Energy Value Units
SCF Done: -1106.93337414 Eh
Zero-point correction 0.349788 Eh
Thermal correction to Energy 0.372097 Eh
Thermal correction to Enthalpy 0.373041 Eh
Thermal correction to Gibbs Free Energy 0.294792 Eh
Sum of electronic and zero-point Energies -1106.583586 Eh
Sum of electronic and thermal Energies -1106.561277 Eh
Sum of electronic and thermal Enthalpies -1106.560333 Eh
Sum of electronic and thermal Free Energies -1106.638582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6304 -0.2657 -0.8339 1.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4901 -142.1378 -142.7580 18.2084 -7.5819 1.5385

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