GENERAL INFO

Title: 000214585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O4
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: -993.962564529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5050 0.3267 1.8992 2.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3115 -118.4854 -123.8409 4.3909 4.9494 -2.0580

JOB |

Energies

Energy Value Units
SCF Done: -993.962523654 Eh
Zero-point correction 0.355335 Eh
Thermal correction to Energy 0.377043 Eh
Thermal correction to Enthalpy 0.377987 Eh
Thermal correction to Gibbs Free Energy 0.303209 Eh
Sum of electronic and zero-point Energies -993.607189 Eh
Sum of electronic and thermal Energies -993.585481 Eh
Sum of electronic and thermal Enthalpies -993.584536 Eh
Sum of electronic and thermal Free Energies -993.659315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3846 0.6823 1.8962 2.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7013 -120.1705 -123.6579 5.5500 4.2346 -3.0441

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