GENERAL INFO

Title: 000183690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -860.041629349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9219 -1.2343 2.3828 3.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4805 -92.4293 -110.7849 -0.1891 -6.1726 0.8670

JOB |

Energies

Energy Value Units
SCF Done: -860.041629157 Eh
Zero-point correction 0.282243 Eh
Thermal correction to Energy 0.299510 Eh
Thermal correction to Enthalpy 0.300454 Eh
Thermal correction to Gibbs Free Energy 0.235741 Eh
Sum of electronic and zero-point Energies -859.759386 Eh
Sum of electronic and thermal Energies -859.742119 Eh
Sum of electronic and thermal Enthalpies -859.741175 Eh
Sum of electronic and thermal Free Energies -859.805888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0533 -3.1061 -2.4668 3.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5503 -118.1979 -110.9499 8.9708 -1.6679 5.9477

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