GENERAL INFO

Title: 000105821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86610
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: -745.528038912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9484 4.8668 0.0071 5.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0181 -104.6542 -90.4082 -10.7875 -2.2286 -1.6957

JOB |

Energies

Energy Value Units
SCF Done: -745.528019162 Eh
Zero-point correction 0.235924 Eh
Thermal correction to Energy 0.250916 Eh
Thermal correction to Enthalpy 0.251860 Eh
Thermal correction to Gibbs Free Energy 0.193454 Eh
Sum of electronic and zero-point Energies -745.292095 Eh
Sum of electronic and thermal Energies -745.277103 Eh
Sum of electronic and thermal Enthalpies -745.276159 Eh
Sum of electronic and thermal Free Energies -745.334565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1208 -3.3236 3.4046 5.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6263 -98.1281 -96.4221 9.1831 -6.6925 6.8950

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