GENERAL INFO

Title: 000031069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -901.319180916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4614 -1.2931 0.6904 3.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9981 -114.2942 -128.3580 -7.8013 -1.4969 -0.9281

JOB |

Energies

Energy Value Units
SCF Done: -901.319125090 Eh
Zero-point correction 0.327840 Eh
Thermal correction to Energy 0.345754 Eh
Thermal correction to Enthalpy 0.346698 Eh
Thermal correction to Gibbs Free Energy 0.283022 Eh
Sum of electronic and zero-point Energies -900.991285 Eh
Sum of electronic and thermal Energies -900.973371 Eh
Sum of electronic and thermal Enthalpies -900.972427 Eh
Sum of electronic and thermal Free Energies -901.036103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1246 2.0315 -0.4910 3.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5797 -116.7529 -128.5641 3.3723 -0.5736 -0.8787

Report data Creative Commons License
This HTML file Creative Commons License