GENERAL INFO

Title: 000239053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O3
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: -917.553119121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2616 -4.9386 1.3899 5.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1497 -116.9976 -117.4198 -10.6933 -8.1534 2.3176

JOB |

Energies

Energy Value Units
SCF Done: -917.553164213 Eh
Zero-point correction 0.328813 Eh
Thermal correction to Energy 0.348542 Eh
Thermal correction to Enthalpy 0.349487 Eh
Thermal correction to Gibbs Free Energy 0.278651 Eh
Sum of electronic and zero-point Energies -917.224352 Eh
Sum of electronic and thermal Energies -917.204622 Eh
Sum of electronic and thermal Enthalpies -917.203678 Eh
Sum of electronic and thermal Free Energies -917.274513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4591 4.9248 -1.2366 5.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9267 -116.5153 -117.5277 10.1514 8.2918 3.6003

Report data Creative Commons License
This HTML file Creative Commons License