GENERAL INFO

Title: 000247097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151211
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: -992.751162038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3237 -2.7209 -0.1429 2.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9034 -122.0000 -129.2536 6.0977 -7.5215 9.1223

JOB |

Energies

Energy Value Units
SCF Done: -992.751176152 Eh
Zero-point correction 0.331741 Eh
Thermal correction to Energy 0.353525 Eh
Thermal correction to Enthalpy 0.354469 Eh
Thermal correction to Gibbs Free Energy 0.278973 Eh
Sum of electronic and zero-point Energies -992.419436 Eh
Sum of electronic and thermal Energies -992.397651 Eh
Sum of electronic and thermal Enthalpies -992.396707 Eh
Sum of electronic and thermal Free Energies -992.472204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2218 2.7143 0.3347 2.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3460 -122.9578 -128.0883 -6.4102 7.3793 9.2118

Report data Creative Commons License
This HTML file Creative Commons License