GENERAL INFO

Title: 000209996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: -1096.38619793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2585 -0.2390 -0.8285 0.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8895 -145.0684 -148.4964 5.9621 6.1915 -2.3108

JOB |

Energies

Energy Value Units
SCF Done: -1096.38613385 Eh
Zero-point correction 0.446277 Eh
Thermal correction to Energy 0.469629 Eh
Thermal correction to Enthalpy 0.470573 Eh
Thermal correction to Gibbs Free Energy 0.390957 Eh
Sum of electronic and zero-point Energies -1095.939857 Eh
Sum of electronic and thermal Energies -1095.916505 Eh
Sum of electronic and thermal Enthalpies -1095.915561 Eh
Sum of electronic and thermal Free Energies -1095.995177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2564 0.3262 0.7997 0.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7521 -143.7017 -149.0825 -1.8928 -7.4198 -1.7140

Report data Creative Commons License
This HTML file Creative Commons License