GENERAL INFO

Title: 000135271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 5
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: -1026.30254689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7729 -1.8820 2.4645 4.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8837 -108.4946 -125.4997 -11.4350 -2.7190 -8.0496

JOB |

Energies

Energy Value Units
SCF Done: -1026.30251207 Eh
Zero-point correction 0.264173 Eh
Thermal correction to Energy 0.284178 Eh
Thermal correction to Enthalpy 0.285122 Eh
Thermal correction to Gibbs Free Energy 0.212269 Eh
Sum of electronic and zero-point Energies -1026.038339 Eh
Sum of electronic and thermal Energies -1026.018334 Eh
Sum of electronic and thermal Enthalpies -1026.017390 Eh
Sum of electronic and thermal Free Energies -1026.090243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4744 2.4054 2.4468 4.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8478 -105.1241 -126.0378 -12.1134 3.4226 7.2398

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