GENERAL INFO

Title: 000183606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -784.791685081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0209 -1.5671 -2.6701 3.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3452 -95.3790 -113.4746 -6.6363 -5.7076 2.8335

JOB |

Energies

Energy Value Units
SCF Done: -784.791681831 Eh
Zero-point correction 0.265337 Eh
Thermal correction to Energy 0.280732 Eh
Thermal correction to Enthalpy 0.281676 Eh
Thermal correction to Gibbs Free Energy 0.222941 Eh
Sum of electronic and zero-point Energies -784.526344 Eh
Sum of electronic and thermal Energies -784.510950 Eh
Sum of electronic and thermal Enthalpies -784.510005 Eh
Sum of electronic and thermal Free Energies -784.568741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1246 1.2809 2.7789 3.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1402 -96.4437 -113.2646 5.6969 5.2213 4.0679

Report data Creative Commons License
This HTML file Creative Commons License