GENERAL INFO

Title: 000004549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4864
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: -1028.36124642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7002 0.4739 0.0455 7.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4211 -122.0420 -123.1476 9.7465 -0.0431 -0.5348

JOB |

Energies

Energy Value Units
SCF Done: -1028.36124682 Eh
Zero-point correction 0.294088 Eh
Thermal correction to Energy 0.314055 Eh
Thermal correction to Enthalpy 0.314999 Eh
Thermal correction to Gibbs Free Energy 0.240663 Eh
Sum of electronic and zero-point Energies -1028.067159 Eh
Sum of electronic and thermal Energies -1028.047192 Eh
Sum of electronic and thermal Enthalpies -1028.046248 Eh
Sum of electronic and thermal Free Energies -1028.120584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7006 0.4691 -0.0405 7.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7164 -122.0484 -123.1506 -9.8552 0.0517 0.5341

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