GENERAL INFO

Title: 000230885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O4
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: -1028.45087331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 0.0273 0.0049 0.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4355 -125.3226 -126.9018 -0.7319 9.7589 0.0817

JOB |

Energies

Energy Value Units
SCF Done: -1028.45086885 Eh
Zero-point correction 0.295870 Eh
Thermal correction to Energy 0.314846 Eh
Thermal correction to Enthalpy 0.315790 Eh
Thermal correction to Gibbs Free Energy 0.246579 Eh
Sum of electronic and zero-point Energies -1028.154999 Eh
Sum of electronic and thermal Energies -1028.136023 Eh
Sum of electronic and thermal Enthalpies -1028.135079 Eh
Sum of electronic and thermal Free Energies -1028.204290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 -0.0276 -0.0029 0.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4918 -125.3013 -127.8506 0.0082 -9.1670 -0.0441

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