GENERAL INFO

Title: 000139369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71422
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: -745.527019954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9873 -3.0264 -0.1976 3.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5462 -98.0593 -104.6314 6.5016 2.0842 -2.2954

JOB |

Energies

Energy Value Units
SCF Done: -745.527016700 Eh
Zero-point correction 0.236224 Eh
Thermal correction to Energy 0.251022 Eh
Thermal correction to Enthalpy 0.251966 Eh
Thermal correction to Gibbs Free Energy 0.192887 Eh
Sum of electronic and zero-point Energies -745.290792 Eh
Sum of electronic and thermal Energies -745.275995 Eh
Sum of electronic and thermal Enthalpies -745.275050 Eh
Sum of electronic and thermal Free Energies -745.334130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9891 -3.0226 0.2404 3.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7728 -98.0344 -104.7066 -6.8478 2.1151 2.2529

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