GENERAL INFO

Title: 000057835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 2
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: -707.511839858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9755 -0.9364 -0.7680 1.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7557 -99.6296 -88.4868 -6.7427 2.3695 0.3909

JOB |

Energies

Energy Value Units
SCF Done: -707.511851833 Eh
Zero-point correction 0.232493 Eh
Thermal correction to Energy 0.245760 Eh
Thermal correction to Enthalpy 0.246704 Eh
Thermal correction to Gibbs Free Energy 0.191901 Eh
Sum of electronic and zero-point Energies -707.279359 Eh
Sum of electronic and thermal Energies -707.266092 Eh
Sum of electronic and thermal Enthalpies -707.265147 Eh
Sum of electronic and thermal Free Energies -707.319950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9928 0.9526 0.7247 1.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5535 -99.7177 -88.4363 6.6692 -2.4706 0.7048

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