GENERAL INFO

Title: 000298765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO3
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: -1013.35570303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4654 1.3053 -0.3703 1.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2177 -135.4996 -117.0879 -5.8704 -7.4992 2.4010

JOB |

Energies

Energy Value Units
SCF Done: -1013.35562639 Eh
Zero-point correction 0.314666 Eh
Thermal correction to Energy 0.334526 Eh
Thermal correction to Enthalpy 0.335470 Eh
Thermal correction to Gibbs Free Energy 0.262911 Eh
Sum of electronic and zero-point Energies -1013.040960 Eh
Sum of electronic and thermal Energies -1013.021100 Eh
Sum of electronic and thermal Enthalpies -1013.020156 Eh
Sum of electronic and thermal Free Energies -1013.092715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4128 -0.2054 1.3580 1.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7043 -118.9118 -134.4882 9.0559 -1.8570 5.6367

Report data Creative Commons License
This HTML file Creative Commons License