GENERAL INFO

Title: 000201803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1144.92420711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0850 2.6623 -1.6973 3.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7471 -140.9663 -151.7253 18.3187 2.4246 8.9249

JOB |

Energies

Energy Value Units
SCF Done: -1144.92421778 Eh
Zero-point correction 0.357523 Eh
Thermal correction to Energy 0.378531 Eh
Thermal correction to Enthalpy 0.379475 Eh
Thermal correction to Gibbs Free Energy 0.304966 Eh
Sum of electronic and zero-point Energies -1144.566695 Eh
Sum of electronic and thermal Energies -1144.545687 Eh
Sum of electronic and thermal Enthalpies -1144.544743 Eh
Sum of electronic and thermal Free Energies -1144.619252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0365 -0.8419 -3.0440 3.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8157 -137.6769 -156.1365 15.0053 10.3334 3.9767

Report data Creative Commons License
This HTML file Creative Commons License