GENERAL INFO

Title: 000154603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -800.018291317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3645 5.8280 0.0002 8.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7194 -66.2778 -105.3151 -6.7952 -0.0011 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -800.018291819 Eh
Zero-point correction 0.244574 Eh
Thermal correction to Energy 0.259787 Eh
Thermal correction to Enthalpy 0.260732 Eh
Thermal correction to Gibbs Free Energy 0.201800 Eh
Sum of electronic and zero-point Energies -799.773718 Eh
Sum of electronic and thermal Energies -799.758504 Eh
Sum of electronic and thermal Enthalpies -799.757560 Eh
Sum of electronic and thermal Free Energies -799.816492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0075 -5.3559 0.0015 8.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9436 -67.3629 -105.3151 6.7102 0.0037 0.0023

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