GENERAL INFO

Title: 000126264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1133.47383818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2429 0.2819 1.1059 1.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1342 -151.7086 -158.5258 -4.9020 -3.0187 -2.1961

JOB |

Energies

Energy Value Units
SCF Done: -1133.47380875 Eh
Zero-point correction 0.437415 Eh
Thermal correction to Energy 0.464947 Eh
Thermal correction to Enthalpy 0.465891 Eh
Thermal correction to Gibbs Free Energy 0.378488 Eh
Sum of electronic and zero-point Energies -1133.036393 Eh
Sum of electronic and thermal Energies -1133.008862 Eh
Sum of electronic and thermal Enthalpies -1133.007918 Eh
Sum of electronic and thermal Free Energies -1133.095320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2094 -0.4622 -1.0512 1.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2898 -153.3359 -157.3836 3.2044 2.1741 -3.1588

Report data Creative Commons License
This HTML file Creative Commons License