GENERAL INFO

Title: 000056466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36519
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: -992.761416142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8359 -1.6014 -3.8611 5.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4002 -110.3882 -129.6914 -6.8228 -8.2278 1.7588

JOB |

Energies

Energy Value Units
SCF Done: -992.761346491 Eh
Zero-point correction 0.329078 Eh
Thermal correction to Energy 0.351244 Eh
Thermal correction to Enthalpy 0.352188 Eh
Thermal correction to Gibbs Free Energy 0.275706 Eh
Sum of electronic and zero-point Energies -992.432269 Eh
Sum of electronic and thermal Energies -992.410102 Eh
Sum of electronic and thermal Enthalpies -992.409158 Eh
Sum of electronic and thermal Free Energies -992.485640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8577 -0.7229 -4.1020 5.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5491 -111.7010 -129.5072 -5.7116 -9.5422 4.9361

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