GENERAL INFO

Title: 000289604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183274
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: -903.743738300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5119 -4.0928 -0.6443 5.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8939 -135.8421 -122.5250 19.6359 -3.4973 -8.8127

JOB |

Energies

Energy Value Units
SCF Done: -903.743920413 Eh
Zero-point correction 0.374903 Eh
Thermal correction to Energy 0.393237 Eh
Thermal correction to Enthalpy 0.394182 Eh
Thermal correction to Gibbs Free Energy 0.330165 Eh
Sum of electronic and zero-point Energies -903.369018 Eh
Sum of electronic and thermal Energies -903.350683 Eh
Sum of electronic and thermal Enthalpies -903.349739 Eh
Sum of electronic and thermal Free Energies -903.413755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0589 -4.4708 0.3946 5.4315

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1705 -140.2872 -122.5951 -17.1485 -4.2831 7.3513

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