GENERAL INFO

Title: 000131468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75191
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: -1028.62451964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6663 1.1218 -0.2739 1.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7944 -119.8405 -113.5195 15.2304 -7.7158 -9.8771

JOB |

Energies

Energy Value Units
SCF Done: -1028.62450037 Eh
Zero-point correction 0.309976 Eh
Thermal correction to Energy 0.330212 Eh
Thermal correction to Enthalpy 0.331156 Eh
Thermal correction to Gibbs Free Energy 0.261323 Eh
Sum of electronic and zero-point Energies -1028.314524 Eh
Sum of electronic and thermal Energies -1028.294288 Eh
Sum of electronic and thermal Enthalpies -1028.293344 Eh
Sum of electronic and thermal Free Energies -1028.363177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5383 1.2174 -0.0667 1.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4421 -117.7877 -118.8872 -16.2187 -4.3824 10.5280

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