GENERAL INFO

Title: 000055692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1095.18523685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7992 0.2851 1.6679 1.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6383 -147.1338 -148.7960 2.7976 -10.8240 -5.3768

JOB |

Energies

Energy Value Units
SCF Done: -1095.18518877 Eh
Zero-point correction 0.426914 Eh
Thermal correction to Energy 0.447513 Eh
Thermal correction to Enthalpy 0.448457 Eh
Thermal correction to Gibbs Free Energy 0.376849 Eh
Sum of electronic and zero-point Energies -1094.758275 Eh
Sum of electronic and thermal Energies -1094.737676 Eh
Sum of electronic and thermal Enthalpies -1094.736732 Eh
Sum of electronic and thermal Free Energies -1094.808340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8574 -0.0487 -1.6621 1.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5712 -145.5015 -151.4761 -5.1927 -9.7420 3.7090

Report data Creative Commons License
This HTML file Creative Commons License