GENERAL INFO

Title: 000244545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149148
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: -1028.44597968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0301 -0.0002 0.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1299 -108.7677 -122.3599 -0.0346 -9.2404 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -1028.44597251 Eh
Zero-point correction 0.295659 Eh
Thermal correction to Energy 0.315577 Eh
Thermal correction to Enthalpy 0.316521 Eh
Thermal correction to Gibbs Free Energy 0.240786 Eh
Sum of electronic and zero-point Energies -1028.150314 Eh
Sum of electronic and thermal Energies -1028.130395 Eh
Sum of electronic and thermal Enthalpies -1028.129451 Eh
Sum of electronic and thermal Free Energies -1028.205187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.0300 0.0003 0.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2283 -108.7748 -121.2604 -0.0003 8.6964 0.0019

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