GENERAL INFO

Title: 000201679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1098.76973068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4171 -1.8648 -0.6036 2.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6579 -159.4315 -152.7401 -0.5981 1.2586 -0.6020

JOB |

Energies

Energy Value Units
SCF Done: -1098.76976133 Eh
Zero-point correction 0.489633 Eh
Thermal correction to Energy 0.514900 Eh
Thermal correction to Enthalpy 0.515844 Eh
Thermal correction to Gibbs Free Energy 0.434659 Eh
Sum of electronic and zero-point Energies -1098.280128 Eh
Sum of electronic and thermal Energies -1098.254862 Eh
Sum of electronic and thermal Enthalpies -1098.253917 Eh
Sum of electronic and thermal Free Energies -1098.335102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4500 -1.9001 0.4516 2.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8621 -159.1574 -152.6661 0.9971 1.3523 0.1175

Report data Creative Commons License
This HTML file Creative Commons License