GENERAL INFO

Title: 000053818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 5
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: -1030.87820594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4200 -0.4267 4.3374 4.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4523 -126.7866 -127.4164 -10.8256 20.9991 2.9101

JOB |

Energies

Energy Value Units
SCF Done: -1030.87815124 Eh
Zero-point correction 0.349734 Eh
Thermal correction to Energy 0.373430 Eh
Thermal correction to Enthalpy 0.374374 Eh
Thermal correction to Gibbs Free Energy 0.291238 Eh
Sum of electronic and zero-point Energies -1030.528417 Eh
Sum of electronic and thermal Energies -1030.504721 Eh
Sum of electronic and thermal Enthalpies -1030.503777 Eh
Sum of electronic and thermal Free Energies -1030.586914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4796 -4.1304 1.3273 4.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5415 -123.9613 -130.2813 18.7017 -14.5215 4.1023

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