GENERAL INFO

Title: 000282778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177691
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: -827.378286447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6898 0.0766 -1.3276 3.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2570 -110.0530 -124.3556 -18.9630 -7.8070 0.1542

JOB |

Energies

Energy Value Units
SCF Done: -827.378162076 Eh
Zero-point correction 0.345974 Eh
Thermal correction to Energy 0.364120 Eh
Thermal correction to Enthalpy 0.365064 Eh
Thermal correction to Gibbs Free Energy 0.298923 Eh
Sum of electronic and zero-point Energies -827.032188 Eh
Sum of electronic and thermal Energies -827.014042 Eh
Sum of electronic and thermal Enthalpies -827.013098 Eh
Sum of electronic and thermal Free Energies -827.079239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6806 -0.3953 1.3000 3.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9580 -112.7897 -124.3981 19.2327 -4.5818 2.6679

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