GENERAL INFO

Title: 000074046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -915.393868508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0875 -0.0043 -2.6171 2.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9126 -148.9230 -130.1845 26.9480 0.9876 0.6040

JOB |

Energies

Energy Value Units
SCF Done: -915.393834470 Eh
Zero-point correction 0.292838 Eh
Thermal correction to Energy 0.315064 Eh
Thermal correction to Enthalpy 0.316008 Eh
Thermal correction to Gibbs Free Energy 0.238375 Eh
Sum of electronic and zero-point Energies -915.100997 Eh
Sum of electronic and thermal Energies -915.078770 Eh
Sum of electronic and thermal Enthalpies -915.077826 Eh
Sum of electronic and thermal Free Energies -915.155460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0251 -2.6187 2.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1843 -138.6248 -129.9230 -34.7556 -0.0209 0.0526

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