GENERAL INFO

Title: 000022714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 4
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: -861.348298982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1576 1.9049 -3.6295 4.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3022 -113.7301 -101.7303 -2.1385 13.3251 0.0302

JOB |

Energies

Energy Value Units
SCF Done: -861.348252689 Eh
Zero-point correction 0.303828 Eh
Thermal correction to Energy 0.322512 Eh
Thermal correction to Enthalpy 0.323457 Eh
Thermal correction to Gibbs Free Energy 0.253840 Eh
Sum of electronic and zero-point Energies -861.044424 Eh
Sum of electronic and thermal Energies -861.025740 Eh
Sum of electronic and thermal Enthalpies -861.024796 Eh
Sum of electronic and thermal Free Energies -861.094413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3946 -3.1055 -2.6508 4.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0198 -112.7615 -103.4377 -5.9338 -11.3097 3.7114

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