GENERAL INFO

Title: 000252026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O4
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: -992.674960469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4713 -0.5350 0.6832 0.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9993 -127.8407 -120.5483 -12.1732 -1.6198 2.2786

JOB |

Energies

Energy Value Units
SCF Done: -992.675057715 Eh
Zero-point correction 0.335614 Eh
Thermal correction to Energy 0.354842 Eh
Thermal correction to Enthalpy 0.355786 Eh
Thermal correction to Gibbs Free Energy 0.287193 Eh
Sum of electronic and zero-point Energies -992.339444 Eh
Sum of electronic and thermal Energies -992.320216 Eh
Sum of electronic and thermal Enthalpies -992.319271 Eh
Sum of electronic and thermal Free Energies -992.387865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4871 0.6970 0.5035 0.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7450 -128.5021 -120.1162 -11.3091 5.1827 0.2484

Report data Creative Commons License
This HTML file Creative Commons License