GENERAL INFO

Title: 000086455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58585
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: -941.769225765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1355 3.6507 1.7581 4.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8345 -137.2926 -125.8155 17.6227 0.4547 -4.8411

JOB |

Energies

Energy Value Units
SCF Done: -941.769225866 Eh
Zero-point correction 0.374007 Eh
Thermal correction to Energy 0.395358 Eh
Thermal correction to Enthalpy 0.396302 Eh
Thermal correction to Gibbs Free Energy 0.321102 Eh
Sum of electronic and zero-point Energies -941.395218 Eh
Sum of electronic and thermal Energies -941.373868 Eh
Sum of electronic and thermal Enthalpies -941.372924 Eh
Sum of electronic and thermal Free Energies -941.448124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5700 3.6845 -2.2223 4.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0626 -141.9765 -127.8525 -14.2655 1.9610 7.0313

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