GENERAL INFO

Title: 000189915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -1063.17984192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0253 -5.2242 -0.0610 5.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3299 -123.4848 -127.9602 -1.5343 -0.5396 0.4340

JOB |

Energies

Energy Value Units
SCF Done: -1063.17990352 Eh
Zero-point correction 0.248725 Eh
Thermal correction to Energy 0.267499 Eh
Thermal correction to Enthalpy 0.268444 Eh
Thermal correction to Gibbs Free Energy 0.200579 Eh
Sum of electronic and zero-point Energies -1062.931179 Eh
Sum of electronic and thermal Energies -1062.912404 Eh
Sum of electronic and thermal Enthalpies -1062.911460 Eh
Sum of electronic and thermal Free Energies -1062.979325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5640 -5.2942 -0.0034 5.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0405 -123.3872 -127.9872 0.6176 0.0092 -0.0023

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