GENERAL INFO

Title: 000154814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97399
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: -1028.37423002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2807 4.4270 2.1853 4.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7547 -138.7139 -130.5354 0.7025 -11.2798 0.8037

JOB |

Energies

Energy Value Units
SCF Done: -1028.37423369 Eh
Zero-point correction 0.290365 Eh
Thermal correction to Energy 0.311645 Eh
Thermal correction to Enthalpy 0.312589 Eh
Thermal correction to Gibbs Free Energy 0.237091 Eh
Sum of electronic and zero-point Energies -1028.083869 Eh
Sum of electronic and thermal Energies -1028.062589 Eh
Sum of electronic and thermal Enthalpies -1028.061645 Eh
Sum of electronic and thermal Free Energies -1028.137142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2897 -4.3119 -2.4033 4.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7487 -137.6239 -130.5927 -1.1992 11.3654 0.5668

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