GENERAL INFO

Title: 000094153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 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: -935.272236304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 -0.4853 -4.3015 4.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2237 -87.3726 -120.0009 -4.6221 -1.9885 -1.1552

JOB |

Energies

Energy Value Units
SCF Done: -935.272218090 Eh
Zero-point correction 0.283994 Eh
Thermal correction to Energy 0.304128 Eh
Thermal correction to Enthalpy 0.305072 Eh
Thermal correction to Gibbs Free Energy 0.232291 Eh
Sum of electronic and zero-point Energies -934.988225 Eh
Sum of electronic and thermal Energies -934.968090 Eh
Sum of electronic and thermal Enthalpies -934.967146 Eh
Sum of electronic and thermal Free Energies -935.039927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0839 0.6963 -4.2711 4.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4017 -90.5751 -120.6008 -5.4260 2.3641 3.5677

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