GENERAL INFO

Title: 000147374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 7
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: -1253.80879634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0841 0.8450 0.1561 6.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0874 -127.3849 -143.9353 34.4922 4.1653 1.7988

JOB |

Energies

Energy Value Units
SCF Done: -1253.80878349 Eh
Zero-point correction 0.300518 Eh
Thermal correction to Energy 0.325520 Eh
Thermal correction to Enthalpy 0.326464 Eh
Thermal correction to Gibbs Free Energy 0.240591 Eh
Sum of electronic and zero-point Energies -1253.508266 Eh
Sum of electronic and thermal Energies -1253.483263 Eh
Sum of electronic and thermal Enthalpies -1253.482319 Eh
Sum of electronic and thermal Free Energies -1253.568192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0131 1.2621 0.0868 6.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9622 -122.5214 -144.1294 33.3047 0.1130 0.0537

Report data Creative Commons License
This HTML file Creative Commons License