GENERAL INFO

Title: 000044344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -707.458006104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9029 1.0561 -1.1358 1.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7990 -90.4629 -96.8497 -20.0296 -0.2065 3.1358

JOB |

Energies

Energy Value Units
SCF Done: -707.458005520 Eh
Zero-point correction 0.229631 Eh
Thermal correction to Energy 0.244064 Eh
Thermal correction to Enthalpy 0.245008 Eh
Thermal correction to Gibbs Free Energy 0.188053 Eh
Sum of electronic and zero-point Energies -707.228374 Eh
Sum of electronic and thermal Energies -707.213942 Eh
Sum of electronic and thermal Enthalpies -707.212997 Eh
Sum of electronic and thermal Free Energies -707.269953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8994 1.0195 1.1716 1.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6638 -90.3039 -97.0206 19.9881 0.5770 -2.7405

Report data Creative Commons License
This HTML file Creative Commons License