GENERAL INFO

Title: 000024313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1143.75444043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6527 -2.2297 -3.8400 4.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5354 -163.0570 -143.6916 -8.6879 -4.4026 -3.9289

JOB |

Energies

Energy Value Units
SCF Done: -1143.75438955 Eh
Zero-point correction 0.332198 Eh
Thermal correction to Energy 0.355622 Eh
Thermal correction to Enthalpy 0.356566 Eh
Thermal correction to Gibbs Free Energy 0.271332 Eh
Sum of electronic and zero-point Energies -1143.422192 Eh
Sum of electronic and thermal Energies -1143.398768 Eh
Sum of electronic and thermal Enthalpies -1143.397823 Eh
Sum of electronic and thermal Free Energies -1143.483057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6821 3.6559 -1.9862 4.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5243 -151.7257 -145.4115 -14.8879 -4.3657 -6.3984

Report data Creative Commons License
This HTML file Creative Commons License