GENERAL INFO

Title: 000257847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO
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: -864.193196923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7842 0.0938 -0.4727 4.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6456 -126.6342 -109.4559 -3.5208 0.4502 -10.4252

JOB |

Energies

Energy Value Units
SCF Done: -864.193216952 Eh
Zero-point correction 0.326403 Eh
Thermal correction to Energy 0.345457 Eh
Thermal correction to Enthalpy 0.346402 Eh
Thermal correction to Gibbs Free Energy 0.278394 Eh
Sum of electronic and zero-point Energies -863.866814 Eh
Sum of electronic and thermal Energies -863.847760 Eh
Sum of electronic and thermal Enthalpies -863.846815 Eh
Sum of electronic and thermal Free Energies -863.914823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7844 0.4804 0.0411 4.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4763 -104.6144 -131.6313 2.3111 -2.7183 0.7400

Report data Creative Commons License
This HTML file Creative Commons License