GENERAL INFO

Title: 000047542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 2
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: -941.739433555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4522 -0.5743 0.4799 0.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5956 -119.0752 -132.4571 0.2753 0.6615 2.0655

JOB |

Energies

Energy Value Units
SCF Done: -941.739411846 Eh
Zero-point correction 0.374372 Eh
Thermal correction to Energy 0.394641 Eh
Thermal correction to Enthalpy 0.395585 Eh
Thermal correction to Gibbs Free Energy 0.322354 Eh
Sum of electronic and zero-point Energies -941.365040 Eh
Sum of electronic and thermal Energies -941.344771 Eh
Sum of electronic and thermal Enthalpies -941.343826 Eh
Sum of electronic and thermal Free Energies -941.417058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4133 -0.6275 0.4472 0.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6555 -119.3687 -132.3049 -0.7511 0.6676 2.5058

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