GENERAL INFO

Title: 000002278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -1044.78692925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4191 0.7854 -1.3561 5.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4497 -120.8126 -122.6943 22.6413 3.1204 4.1528

JOB |

Energies

Energy Value Units
SCF Done: -1044.78695207 Eh
Zero-point correction 0.226820 Eh
Thermal correction to Energy 0.245562 Eh
Thermal correction to Enthalpy 0.246506 Eh
Thermal correction to Gibbs Free Energy 0.174901 Eh
Sum of electronic and zero-point Energies -1044.560133 Eh
Sum of electronic and thermal Energies -1044.541390 Eh
Sum of electronic and thermal Enthalpies -1044.540446 Eh
Sum of electronic and thermal Free Energies -1044.612051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2850 -0.4419 -1.9230 5.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2413 -113.5024 -127.0314 22.8489 -6.6613 2.4483

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