GENERAL INFO

Title: 000189309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 6
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: -1084.21620479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1462 -1.9397 0.8213 4.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3468 -124.6273 -130.5966 -0.0376 -1.7828 -2.3760

JOB |

Energies

Energy Value Units
SCF Done: -1084.21624830 Eh
Zero-point correction 0.257605 Eh
Thermal correction to Energy 0.276966 Eh
Thermal correction to Enthalpy 0.277910 Eh
Thermal correction to Gibbs Free Energy 0.209341 Eh
Sum of electronic and zero-point Energies -1083.958644 Eh
Sum of electronic and thermal Energies -1083.939282 Eh
Sum of electronic and thermal Enthalpies -1083.938338 Eh
Sum of electronic and thermal Free Energies -1084.006907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1782 2.0417 0.0099 4.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5895 -123.7943 -131.4894 -0.0864 0.0216 -0.0356

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