GENERAL INFO

Title: 000002242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1028.66696484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9867 -0.4575 -0.8478 2.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7562 -111.4498 -129.8232 -11.3315 2.8228 1.2272

JOB |

Energies

Energy Value Units
SCF Done: -1028.66699915 Eh
Zero-point correction 0.307971 Eh
Thermal correction to Energy 0.329850 Eh
Thermal correction to Enthalpy 0.330795 Eh
Thermal correction to Gibbs Free Energy 0.253876 Eh
Sum of electronic and zero-point Energies -1028.359028 Eh
Sum of electronic and thermal Energies -1028.337149 Eh
Sum of electronic and thermal Enthalpies -1028.336205 Eh
Sum of electronic and thermal Free Energies -1028.413123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9754 -0.4852 -0.8581 2.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2583 -111.7314 -130.0603 -10.9406 3.0982 0.2444

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