GENERAL INFO

Title: 000208217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -975.273461939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1694 3.2804 -1.5135 4.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5030 -117.1891 -134.5225 -8.9186 -5.0043 -0.9863

JOB |

Energies

Energy Value Units
SCF Done: -975.273509933 Eh
Zero-point correction 0.309447 Eh
Thermal correction to Energy 0.328181 Eh
Thermal correction to Enthalpy 0.329125 Eh
Thermal correction to Gibbs Free Energy 0.261029 Eh
Sum of electronic and zero-point Energies -974.964063 Eh
Sum of electronic and thermal Energies -974.945329 Eh
Sum of electronic and thermal Enthalpies -974.944385 Eh
Sum of electronic and thermal Free Energies -975.012481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4081 2.9798 -1.7555 4.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3183 -116.2481 -134.2286 -8.9243 -3.2222 -3.6158

Report data Creative Commons License
This HTML file Creative Commons License