GENERAL INFO

Title: 000198459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -829.719365895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3003 -1.3642 1.2176 1.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6314 -115.4649 -119.8813 7.9765 -2.9440 -3.1559

JOB |

Energies

Energy Value Units
SCF Done: -829.719312498 Eh
Zero-point correction 0.389075 Eh
Thermal correction to Energy 0.408030 Eh
Thermal correction to Enthalpy 0.408974 Eh
Thermal correction to Gibbs Free Energy 0.342886 Eh
Sum of electronic and zero-point Energies -829.330238 Eh
Sum of electronic and thermal Energies -829.311283 Eh
Sum of electronic and thermal Enthalpies -829.310339 Eh
Sum of electronic and thermal Free Energies -829.376427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3109 -1.4212 1.1482 1.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7899 -114.9523 -120.1536 8.1539 -2.5865 -2.9963

Report data Creative Commons License
This HTML file Creative Commons License