GENERAL INFO

Title: 000129637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1016.92837811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7852 -3.0291 1.2735 4.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2105 -131.7890 -144.6012 -5.5418 6.4499 -3.0099

JOB |

Energies

Energy Value Units
SCF Done: -1016.92837596 Eh
Zero-point correction 0.376874 Eh
Thermal correction to Energy 0.400814 Eh
Thermal correction to Enthalpy 0.401758 Eh
Thermal correction to Gibbs Free Energy 0.320887 Eh
Sum of electronic and zero-point Energies -1016.551502 Eh
Sum of electronic and thermal Energies -1016.527562 Eh
Sum of electronic and thermal Enthalpies -1016.526618 Eh
Sum of electronic and thermal Free Energies -1016.607489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7828 -3.0686 1.1810 4.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1241 -131.7649 -144.2142 -5.0855 7.0695 -3.0760

Report data Creative Commons License
This HTML file Creative Commons License