GENERAL INFO

Title: 000133456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 3
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: -1014.52680771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0908 -3.6924 0.4848 3.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9228 -129.6269 -141.1909 -16.3947 5.3779 -6.3908

JOB |

Energies

Energy Value Units
SCF Done: -1014.52680950 Eh
Zero-point correction 0.331711 Eh
Thermal correction to Energy 0.353811 Eh
Thermal correction to Enthalpy 0.354755 Eh
Thermal correction to Gibbs Free Energy 0.277410 Eh
Sum of electronic and zero-point Energies -1014.195098 Eh
Sum of electronic and thermal Energies -1014.172998 Eh
Sum of electronic and thermal Enthalpies -1014.172054 Eh
Sum of electronic and thermal Free Energies -1014.249399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0698 -3.6997 -0.4760 3.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3144 -129.0370 -141.2147 16.2761 5.1858 6.4774

Report data Creative Commons License
This HTML file Creative Commons License