GENERAL INFO

Title: 000264089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO2
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: -745.518241138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9725 -1.9929 0.6555 2.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6296 -102.8510 -100.4277 -11.1612 1.2284 -10.1712

JOB |

Energies

Energy Value Units
SCF Done: -745.518160658 Eh
Zero-point correction 0.234728 Eh
Thermal correction to Energy 0.249939 Eh
Thermal correction to Enthalpy 0.250884 Eh
Thermal correction to Gibbs Free Energy 0.188969 Eh
Sum of electronic and zero-point Energies -745.283433 Eh
Sum of electronic and thermal Energies -745.268221 Eh
Sum of electronic and thermal Enthalpies -745.267277 Eh
Sum of electronic and thermal Free Energies -745.329192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5167 0.1648 1.3902 2.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8640 -89.1029 -97.1795 -8.9173 2.0215 7.1182

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