GENERAL INFO

Title: 000133044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1019.05594272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7963 1.3591 -0.6657 1.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0749 -147.5109 -131.8239 -7.9625 -1.2589 -2.9531

JOB |

Energies

Energy Value Units
SCF Done: -1019.05595319 Eh
Zero-point correction 0.409251 Eh
Thermal correction to Energy 0.432802 Eh
Thermal correction to Enthalpy 0.433746 Eh
Thermal correction to Gibbs Free Energy 0.352253 Eh
Sum of electronic and zero-point Energies -1018.646702 Eh
Sum of electronic and thermal Energies -1018.623151 Eh
Sum of electronic and thermal Enthalpies -1018.622207 Eh
Sum of electronic and thermal Free Energies -1018.703700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3143 1.4519 0.8476 1.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3128 -151.5098 -131.3690 3.2825 0.0009 0.8395

Report data Creative Commons License
This HTML file Creative Commons License