GENERAL INFO

Title: 000205907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO2
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: -903.697308896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3077 2.0869 0.6161 2.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5679 -134.5138 -116.5159 9.8203 4.3445 4.1767

JOB |

Energies

Energy Value Units
SCF Done: -903.697339300 Eh
Zero-point correction 0.369498 Eh
Thermal correction to Energy 0.390453 Eh
Thermal correction to Enthalpy 0.391397 Eh
Thermal correction to Gibbs Free Energy 0.316956 Eh
Sum of electronic and zero-point Energies -903.327842 Eh
Sum of electronic and thermal Energies -903.306886 Eh
Sum of electronic and thermal Enthalpies -903.305942 Eh
Sum of electronic and thermal Free Energies -903.380383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4481 2.1272 -0.3186 2.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4288 -134.4677 -118.0955 -8.7326 3.2234 -6.0607

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