GENERAL INFO

Title: 000083737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 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: -969.674167090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8537 0.0015 -0.3392 6.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4919 -100.8487 -121.1288 0.0153 -1.9354 0.0150

JOB |

Energies

Energy Value Units
SCF Done: -969.674165885 Eh
Zero-point correction 0.223737 Eh
Thermal correction to Energy 0.240363 Eh
Thermal correction to Enthalpy 0.241308 Eh
Thermal correction to Gibbs Free Energy 0.173847 Eh
Sum of electronic and zero-point Energies -969.450429 Eh
Sum of electronic and thermal Energies -969.433802 Eh
Sum of electronic and thermal Enthalpies -969.432858 Eh
Sum of electronic and thermal Free Energies -969.500319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8506 -0.0008 -0.3967 6.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6973 -100.8487 -121.1472 0.0115 1.9179 -0.0026

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