GENERAL INFO

Title: 000149581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 3
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: -820.651749103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0078 2.3134 -0.3190 2.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4032 -109.2226 -106.7434 1.9730 -2.8852 6.4379

JOB |

Energies

Energy Value Units
SCF Done: -820.651724980 Eh
Zero-point correction 0.238476 Eh
Thermal correction to Energy 0.254862 Eh
Thermal correction to Enthalpy 0.255807 Eh
Thermal correction to Gibbs Free Energy 0.191943 Eh
Sum of electronic and zero-point Energies -820.413249 Eh
Sum of electronic and thermal Energies -820.396862 Eh
Sum of electronic and thermal Enthalpies -820.395918 Eh
Sum of electronic and thermal Free Energies -820.459782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -2.2560 0.6026 2.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3405 -107.6346 -108.4124 -2.0929 2.7944 6.5366

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