GENERAL INFO

Title: 000024744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1028.44994518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8042 1.7228 -0.8708 2.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3388 -120.3232 -130.8470 -3.8385 2.8564 -6.4838

JOB |

Energies

Energy Value Units
SCF Done: -1028.44993160 Eh
Zero-point correction 0.293338 Eh
Thermal correction to Energy 0.314521 Eh
Thermal correction to Enthalpy 0.315465 Eh
Thermal correction to Gibbs Free Energy 0.238169 Eh
Sum of electronic and zero-point Energies -1028.156593 Eh
Sum of electronic and thermal Energies -1028.135411 Eh
Sum of electronic and thermal Enthalpies -1028.134467 Eh
Sum of electronic and thermal Free Energies -1028.211763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9646 1.7658 0.0639 2.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4841 -116.2463 -133.9396 7.2867 0.4468 0.1475

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