GENERAL INFO

Title: 000209632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 1
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: -866.597650217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6671 -1.3829 0.2617 3.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9638 -123.0171 -117.7485 0.9378 1.6315 3.8694

JOB |

Energies

Energy Value Units
SCF Done: -866.597542340 Eh
Zero-point correction 0.373596 Eh
Thermal correction to Energy 0.392877 Eh
Thermal correction to Enthalpy 0.393821 Eh
Thermal correction to Gibbs Free Energy 0.322056 Eh
Sum of electronic and zero-point Energies -866.223947 Eh
Sum of electronic and thermal Energies -866.204666 Eh
Sum of electronic and thermal Enthalpies -866.203722 Eh
Sum of electronic and thermal Free Energies -866.275486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7743 1.0209 0.5960 3.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5814 -121.1480 -119.6949 0.9479 -1.8329 -4.3907

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