GENERAL INFO

Title: 000155378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96103
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: -861.275248811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1977 -0.2809 1.9587 3.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6529 -88.6375 -116.5314 -8.2891 15.3341 9.1185

JOB |

Energies

Energy Value Units
SCF Done: -861.275272070 Eh
Zero-point correction 0.303427 Eh
Thermal correction to Energy 0.322240 Eh
Thermal correction to Enthalpy 0.323184 Eh
Thermal correction to Gibbs Free Energy 0.256897 Eh
Sum of electronic and zero-point Energies -860.971845 Eh
Sum of electronic and thermal Energies -860.953032 Eh
Sum of electronic and thermal Enthalpies -860.952088 Eh
Sum of electronic and thermal Free Energies -861.018375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1698 -0.0506 -2.0223 3.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3609 -87.2029 -117.3611 7.0719 16.2888 -6.0834

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