GENERAL INFO

Title: 000090305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57452
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: -861.281411864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6801 0.9575 0.0066 2.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1999 -101.8927 -109.1762 3.4054 3.9305 0.9054

JOB |

Energies

Energy Value Units
SCF Done: -861.281429072 Eh
Zero-point correction 0.301385 Eh
Thermal correction to Energy 0.321553 Eh
Thermal correction to Enthalpy 0.322497 Eh
Thermal correction to Gibbs Free Energy 0.248950 Eh
Sum of electronic and zero-point Energies -860.980044 Eh
Sum of electronic and thermal Energies -860.959876 Eh
Sum of electronic and thermal Enthalpies -860.958932 Eh
Sum of electronic and thermal Free Energies -861.032479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6954 -0.8668 0.2912 2.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2053 -102.1908 -109.2790 -3.4604 -1.7812 -1.0730

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