GENERAL INFO

Title: 000289060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O4
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: -991.599327380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9811 -1.2393 -1.0014 4.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4385 -119.0757 -130.2220 5.2497 -0.9671 -8.5971

JOB |

Energies

Energy Value Units
SCF Done: -991.599239032 Eh
Zero-point correction 0.310163 Eh
Thermal correction to Energy 0.330895 Eh
Thermal correction to Enthalpy 0.331839 Eh
Thermal correction to Gibbs Free Energy 0.256438 Eh
Sum of electronic and zero-point Energies -991.289077 Eh
Sum of electronic and thermal Energies -991.268345 Eh
Sum of electronic and thermal Enthalpies -991.267400 Eh
Sum of electronic and thermal Free Energies -991.342801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0917 -0.7106 1.0666 4.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2478 -118.0096 -129.9304 -4.6080 0.0359 9.0070

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