GENERAL INFO

Title: 000207816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -860.864545820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1828 2.9696 -3.8524 5.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1171 -113.2787 -116.4169 -0.5183 8.9668 2.8290

JOB |

Energies

Energy Value Units
SCF Done: -860.864565015 Eh
Zero-point correction 0.275722 Eh
Thermal correction to Energy 0.292477 Eh
Thermal correction to Enthalpy 0.293421 Eh
Thermal correction to Gibbs Free Energy 0.230647 Eh
Sum of electronic and zero-point Energies -860.588843 Eh
Sum of electronic and thermal Energies -860.572088 Eh
Sum of electronic and thermal Enthalpies -860.571144 Eh
Sum of electronic and thermal Free Energies -860.633918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1280 4.0610 -2.7212 5.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7161 -115.4230 -114.1393 -3.0738 8.1857 2.9770

Report data Creative Commons License
This HTML file Creative Commons License