GENERAL INFO

Title: 000242674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145873
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: -903.701542017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0600 -1.2141 -3.1784 3.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9557 -122.3579 -130.6728 -16.9507 -6.6547 -7.0596

JOB |

Energies

Energy Value Units
SCF Done: -903.701597656 Eh
Zero-point correction 0.374275 Eh
Thermal correction to Energy 0.392387 Eh
Thermal correction to Enthalpy 0.393332 Eh
Thermal correction to Gibbs Free Energy 0.328619 Eh
Sum of electronic and zero-point Energies -903.327322 Eh
Sum of electronic and thermal Energies -903.309210 Eh
Sum of electronic and thermal Enthalpies -903.308266 Eh
Sum of electronic and thermal Free Energies -903.372979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1061 -1.0194 -3.2456 3.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2966 -122.0535 -131.6428 -16.1659 -7.2127 -6.7712

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