GENERAL INFO

Title: 000294915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O5
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: -1067.92797296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2004 -1.3825 0.3022 2.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6166 -109.0130 -129.6139 4.5506 8.5546 -4.1074

JOB |

Energies

Energy Value Units
SCF Done: -1067.92794832 Eh
Zero-point correction 0.336744 Eh
Thermal correction to Energy 0.359878 Eh
Thermal correction to Enthalpy 0.360822 Eh
Thermal correction to Gibbs Free Energy 0.279906 Eh
Sum of electronic and zero-point Energies -1067.591204 Eh
Sum of electronic and thermal Energies -1067.568070 Eh
Sum of electronic and thermal Enthalpies -1067.567126 Eh
Sum of electronic and thermal Free Energies -1067.648042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2516 1.3114 0.2312 2.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0089 -108.9214 -130.9200 4.6001 -8.9658 2.3110

Report data Creative Commons License
This HTML file Creative Commons License