GENERAL INFO

Title: 000235556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2
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: -707.501693093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4752 -2.7266 4.0286 5.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2885 -93.8865 -89.0191 5.0156 -7.1461 -7.2733

JOB |

Energies

Energy Value Units
SCF Done: -707.501704656 Eh
Zero-point correction 0.230807 Eh
Thermal correction to Energy 0.245001 Eh
Thermal correction to Enthalpy 0.245946 Eh
Thermal correction to Gibbs Free Energy 0.188971 Eh
Sum of electronic and zero-point Energies -707.270897 Eh
Sum of electronic and thermal Energies -707.256703 Eh
Sum of electronic and thermal Enthalpies -707.255759 Eh
Sum of electronic and thermal Free Energies -707.312733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3162 4.9033 0.2566 5.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4853 -83.0019 -99.1399 7.8367 -0.7446 -0.8193

Report data Creative Commons License
This HTML file Creative Commons License