GENERAL INFO

Title: 000273703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO
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: -827.387185993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3907 1.3436 -0.5632 4.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7138 -106.3830 -120.2223 -0.6170 -1.9953 0.6409

JOB |

Energies

Energy Value Units
SCF Done: -827.387304508 Eh
Zero-point correction 0.347244 Eh
Thermal correction to Energy 0.364013 Eh
Thermal correction to Enthalpy 0.364957 Eh
Thermal correction to Gibbs Free Energy 0.304340 Eh
Sum of electronic and zero-point Energies -827.040061 Eh
Sum of electronic and thermal Energies -827.023292 Eh
Sum of electronic and thermal Enthalpies -827.022347 Eh
Sum of electronic and thermal Free Energies -827.082965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3863 -1.4466 -0.2675 4.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6268 -106.4650 -119.9587 0.2619 1.0081 -0.1924

Report data Creative Commons License
This HTML file Creative Commons License