GENERAL INFO

Title: 000114053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1097.44806192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8126 0.5562 0.3094 1.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2491 -148.8015 -155.3837 9.1573 4.9491 3.4613

JOB |

Energies

Energy Value Units
SCF Done: -1097.44802206 Eh
Zero-point correction 0.469935 Eh
Thermal correction to Energy 0.492812 Eh
Thermal correction to Enthalpy 0.493757 Eh
Thermal correction to Gibbs Free Energy 0.417346 Eh
Sum of electronic and zero-point Energies -1096.978088 Eh
Sum of electronic and thermal Energies -1096.955210 Eh
Sum of electronic and thermal Enthalpies -1096.954265 Eh
Sum of electronic and thermal Free Energies -1097.030676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8107 -0.5732 -0.2821 1.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3611 -148.3943 -155.7176 -9.4309 -4.4357 3.1433

Report data Creative Commons License
This HTML file Creative Commons License