GENERAL INFO

Title: 000048440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -991.578109651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7703 -2.3585 1.8744 3.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6298 -128.1266 -119.0311 5.2687 -4.7756 -9.5287

JOB |

Energies

Energy Value Units
SCF Done: -991.578036962 Eh
Zero-point correction 0.309203 Eh
Thermal correction to Energy 0.329976 Eh
Thermal correction to Enthalpy 0.330920 Eh
Thermal correction to Gibbs Free Energy 0.258471 Eh
Sum of electronic and zero-point Energies -991.268834 Eh
Sum of electronic and thermal Energies -991.248061 Eh
Sum of electronic and thermal Enthalpies -991.247117 Eh
Sum of electronic and thermal Free Energies -991.319566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6856 2.6737 -1.4893 3.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9876 -124.9387 -122.4256 -5.5887 3.8524 -10.5740

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