GENERAL INFO

Title: 000193651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -936.467748462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2107 -3.9481 -1.0251 4.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5511 -124.5892 -109.9191 -5.1940 -0.4029 4.5636

JOB |

Energies

Energy Value Units
SCF Done: -936.467767491 Eh
Zero-point correction 0.308649 Eh
Thermal correction to Energy 0.327361 Eh
Thermal correction to Enthalpy 0.328306 Eh
Thermal correction to Gibbs Free Energy 0.261403 Eh
Sum of electronic and zero-point Energies -936.159119 Eh
Sum of electronic and thermal Energies -936.140406 Eh
Sum of electronic and thermal Enthalpies -936.139462 Eh
Sum of electronic and thermal Free Energies -936.206365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2769 -3.9172 0.9980 4.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2060 -124.1108 -109.9250 4.9416 -0.1105 -4.8095

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