GENERAL INFO

Title: 000213385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124836
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: -903.674179019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7871 0.7424 -0.4590 3.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7292 -121.4372 -120.7622 -1.4777 -1.8109 -2.4199

JOB |

Energies

Energy Value Units
SCF Done: -903.674189057 Eh
Zero-point correction 0.366748 Eh
Thermal correction to Energy 0.388189 Eh
Thermal correction to Enthalpy 0.389133 Eh
Thermal correction to Gibbs Free Energy 0.314779 Eh
Sum of electronic and zero-point Energies -903.307441 Eh
Sum of electronic and thermal Energies -903.286000 Eh
Sum of electronic and thermal Enthalpies -903.285056 Eh
Sum of electronic and thermal Free Energies -903.359410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4844 -1.6607 -0.4502 3.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7199 -118.4661 -123.7505 -0.9462 -0.8422 -0.5390

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