GENERAL INFO

Title: 000045130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28398
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: -1097.57169207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3289 0.5836 -1.7908 2.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6217 -149.3321 -150.1480 0.7576 -2.5170 5.0807

JOB |

Energies

Energy Value Units
SCF Done: -1097.57138820 Eh
Zero-point correction 0.467045 Eh
Thermal correction to Energy 0.490119 Eh
Thermal correction to Enthalpy 0.491064 Eh
Thermal correction to Gibbs Free Energy 0.411838 Eh
Sum of electronic and zero-point Energies -1097.104343 Eh
Sum of electronic and thermal Energies -1097.081269 Eh
Sum of electronic and thermal Enthalpies -1097.080325 Eh
Sum of electronic and thermal Free Energies -1097.159550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3009 0.3573 -1.8693 2.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2159 -147.7776 -151.6480 0.2511 -2.7352 4.8260

Report data Creative Commons License
This HTML file Creative Commons License