GENERAL INFO

Title: 000193046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -977.605499749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8291 3.1053 0.9388 3.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6872 -119.0477 -125.8248 -0.0715 -7.1241 4.5193

JOB |

Energies

Energy Value Units
SCF Done: -977.605469361 Eh
Zero-point correction 0.353230 Eh
Thermal correction to Energy 0.372910 Eh
Thermal correction to Enthalpy 0.373854 Eh
Thermal correction to Gibbs Free Energy 0.303043 Eh
Sum of electronic and zero-point Energies -977.252240 Eh
Sum of electronic and thermal Energies -977.232560 Eh
Sum of electronic and thermal Enthalpies -977.231615 Eh
Sum of electronic and thermal Free Energies -977.302427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0335 -3.0456 0.9303 3.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4554 -115.7531 -128.5576 2.4981 6.0742 -0.8585

Report data Creative Commons License
This HTML file Creative Commons License