GENERAL INFO

Title: 000022869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -942.960027573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0889 -1.5733 1.0563 1.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5536 -129.4304 -133.3213 3.6102 -3.9566 3.1839

JOB |

Energies

Energy Value Units
SCF Done: -942.960011757 Eh
Zero-point correction 0.396994 Eh
Thermal correction to Energy 0.418487 Eh
Thermal correction to Enthalpy 0.419431 Eh
Thermal correction to Gibbs Free Energy 0.346818 Eh
Sum of electronic and zero-point Energies -942.563017 Eh
Sum of electronic and thermal Energies -942.541524 Eh
Sum of electronic and thermal Enthalpies -942.540580 Eh
Sum of electronic and thermal Free Energies -942.613194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0966 1.3886 -1.2881 1.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5306 -128.4673 -134.2653 -2.6414 4.0278 2.3940

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