GENERAL INFO

Title: 000203260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -992.776662941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0901 0.0587 0.4374 3.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7183 -122.5150 -143.4956 6.0813 5.8617 -1.0444

JOB |

Energies

Energy Value Units
SCF Done: -992.776658212 Eh
Zero-point correction 0.334521 Eh
Thermal correction to Energy 0.354505 Eh
Thermal correction to Enthalpy 0.355449 Eh
Thermal correction to Gibbs Free Energy 0.284221 Eh
Sum of electronic and zero-point Energies -992.442138 Eh
Sum of electronic and thermal Energies -992.422153 Eh
Sum of electronic and thermal Enthalpies -992.421209 Eh
Sum of electronic and thermal Free Energies -992.492437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0279 -0.7386 0.1787 3.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7464 -141.4704 -123.5020 11.6923 3.6284 -2.1303

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