GENERAL INFO

Title: 000058480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1029.62800066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1291 3.8928 -1.6109 4.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1662 -119.8716 -129.3072 -27.9706 12.4279 -7.0040

JOB |

Energies

Energy Value Units
SCF Done: -1029.62795964 Eh
Zero-point correction 0.315719 Eh
Thermal correction to Energy 0.337637 Eh
Thermal correction to Enthalpy 0.338581 Eh
Thermal correction to Gibbs Free Energy 0.259516 Eh
Sum of electronic and zero-point Energies -1029.312240 Eh
Sum of electronic and thermal Energies -1029.290323 Eh
Sum of electronic and thermal Enthalpies -1029.289378 Eh
Sum of electronic and thermal Free Energies -1029.368443 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6169 4.1692 0.0136 4.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0892 -122.9415 -132.9160 29.8100 0.1360 -0.1345

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