GENERAL INFO

Title: 000057191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 1
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: -943.911876078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5458 -0.9129 0.7691 1.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3355 -131.4625 -133.6651 0.3908 0.8034 -2.6778

JOB |

Energies

Energy Value Units
SCF Done: -943.911792908 Eh
Zero-point correction 0.409957 Eh
Thermal correction to Energy 0.429477 Eh
Thermal correction to Enthalpy 0.430421 Eh
Thermal correction to Gibbs Free Energy 0.360104 Eh
Sum of electronic and zero-point Energies -943.501836 Eh
Sum of electronic and thermal Energies -943.482316 Eh
Sum of electronic and thermal Enthalpies -943.481372 Eh
Sum of electronic and thermal Free Energies -943.551689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5491 0.9958 0.6559 1.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2974 -130.9869 -134.2810 0.3213 -0.8380 2.3003

Report data Creative Commons License
This HTML file Creative Commons License