GENERAL INFO

Title: 000272160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171471
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: -745.518042697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2981 2.8277 -0.7338 5.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7750 -102.6648 -89.7826 11.7777 -9.2167 -0.8157

JOB |

Energies

Energy Value Units
SCF Done: -745.517988790 Eh
Zero-point correction 0.236312 Eh
Thermal correction to Energy 0.249983 Eh
Thermal correction to Enthalpy 0.250927 Eh
Thermal correction to Gibbs Free Energy 0.194171 Eh
Sum of electronic and zero-point Energies -745.281677 Eh
Sum of electronic and thermal Energies -745.268006 Eh
Sum of electronic and thermal Enthalpies -745.267062 Eh
Sum of electronic and thermal Free Energies -745.323817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4042 -2.5580 -1.0310 5.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3043 -96.5647 -94.2993 -14.2533 0.5928 -6.7845

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