GENERAL INFO

Title: 000210984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO2
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: -902.438860802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8540 2.4286 -0.2193 3.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8737 -111.3337 -134.0889 0.2957 0.9069 -5.4129

JOB |

Energies

Energy Value Units
SCF Done: -902.438843364 Eh
Zero-point correction 0.342822 Eh
Thermal correction to Energy 0.363978 Eh
Thermal correction to Enthalpy 0.364922 Eh
Thermal correction to Gibbs Free Energy 0.291274 Eh
Sum of electronic and zero-point Energies -902.096021 Eh
Sum of electronic and thermal Energies -902.074866 Eh
Sum of electronic and thermal Enthalpies -902.073922 Eh
Sum of electronic and thermal Free Energies -902.147569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7532 2.5131 0.0165 3.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3653 -110.3772 -134.9791 0.8519 1.7999 -2.1274

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