GENERAL INFO

Title: 000184454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 9
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: -1234.57871272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7957 -0.0335 -0.1165 5.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9277 -133.2807 -131.2990 1.7387 -23.7615 -2.2289

JOB |

Energies

Energy Value Units
SCF Done: -1234.57877812 Eh
Zero-point correction 0.278998 Eh
Thermal correction to Energy 0.301148 Eh
Thermal correction to Enthalpy 0.302092 Eh
Thermal correction to Gibbs Free Energy 0.225544 Eh
Sum of electronic and zero-point Energies -1234.299780 Eh
Sum of electronic and thermal Energies -1234.277630 Eh
Sum of electronic and thermal Enthalpies -1234.276686 Eh
Sum of electronic and thermal Free Energies -1234.353234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7669 -0.5639 -0.1678 5.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3862 -133.8120 -130.2034 0.6383 -23.2494 0.2610

Report data Creative Commons License
This HTML file Creative Commons License