GENERAL INFO

Title: 000185948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 3
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: -978.801961647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7326 -1.9507 0.9824 4.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9045 -121.2483 -133.6623 4.2082 6.2750 2.8441

JOB |

Energies

Energy Value Units
SCF Done: -978.801887454 Eh
Zero-point correction 0.375098 Eh
Thermal correction to Energy 0.395674 Eh
Thermal correction to Enthalpy 0.396618 Eh
Thermal correction to Gibbs Free Energy 0.327007 Eh
Sum of electronic and zero-point Energies -978.426790 Eh
Sum of electronic and thermal Energies -978.406213 Eh
Sum of electronic and thermal Enthalpies -978.405269 Eh
Sum of electronic and thermal Free Energies -978.474881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6425 -1.9443 1.2862 4.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0704 -120.8421 -134.2013 4.9380 4.2220 1.6962

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