GENERAL INFO

Title: 000066588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -745.555410560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5560 2.4045 -0.3834 3.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0588 -103.2357 -101.8705 8.2951 -4.1989 -1.0150

JOB |

Energies

Energy Value Units
SCF Done: -745.555438020 Eh
Zero-point correction 0.235700 Eh
Thermal correction to Energy 0.250573 Eh
Thermal correction to Enthalpy 0.251518 Eh
Thermal correction to Gibbs Free Energy 0.192533 Eh
Sum of electronic and zero-point Energies -745.319738 Eh
Sum of electronic and thermal Energies -745.304865 Eh
Sum of electronic and thermal Enthalpies -745.303920 Eh
Sum of electronic and thermal Free Energies -745.362905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6738 -2.2894 -0.2690 3.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7074 -103.9995 -102.4302 6.4880 0.9930 -0.2360

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