GENERAL INFO

Title: 000265196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166805
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: -827.375577576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9878 -1.9409 -0.5399 2.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9386 -114.8405 -121.7564 -4.2527 -10.6784 -10.2240

JOB |

Energies

Energy Value Units
SCF Done: -827.375511016 Eh
Zero-point correction 0.340263 Eh
Thermal correction to Energy 0.360723 Eh
Thermal correction to Enthalpy 0.361667 Eh
Thermal correction to Gibbs Free Energy 0.285080 Eh
Sum of electronic and zero-point Energies -827.035248 Eh
Sum of electronic and thermal Energies -827.014788 Eh
Sum of electronic and thermal Enthalpies -827.013844 Eh
Sum of electronic and thermal Free Energies -827.090431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9339 -1.7597 -1.0829 2.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3301 -111.0997 -127.0462 -1.6517 -8.7262 -7.9085

Report data Creative Commons License
This HTML file Creative Commons License