GENERAL INFO

Title: 000059194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -976.246829626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9274 0.5084 3.3290 4.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6439 -119.1511 -132.4296 -0.5090 -10.2617 4.9066

JOB |

Energies

Energy Value Units
SCF Done: -976.246808089 Eh
Zero-point correction 0.314020 Eh
Thermal correction to Energy 0.333151 Eh
Thermal correction to Enthalpy 0.334095 Eh
Thermal correction to Gibbs Free Energy 0.263192 Eh
Sum of electronic and zero-point Energies -975.932788 Eh
Sum of electronic and thermal Energies -975.913657 Eh
Sum of electronic and thermal Enthalpies -975.912713 Eh
Sum of electronic and thermal Free Energies -975.983616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0998 -0.6049 3.1522 4.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0010 -118.8052 -131.6536 -0.6453 10.0688 -4.3819

Report data Creative Commons License
This HTML file Creative Commons License