GENERAL INFO

Title: 000238371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO
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: -788.121885972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3730 4.5869 -2.9981 5.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4356 -110.5565 -110.1819 -2.2998 2.4032 1.9880

JOB |

Energies

Energy Value Units
SCF Done: -788.121857031 Eh
Zero-point correction 0.313344 Eh
Thermal correction to Energy 0.332001 Eh
Thermal correction to Enthalpy 0.332945 Eh
Thermal correction to Gibbs Free Energy 0.263529 Eh
Sum of electronic and zero-point Energies -787.808513 Eh
Sum of electronic and thermal Energies -787.789856 Eh
Sum of electronic and thermal Enthalpies -787.788912 Eh
Sum of electronic and thermal Free Energies -787.858328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9939 4.6356 -2.7733 5.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9757 -110.7561 -110.4575 -1.0422 1.1157 2.2918

Report data Creative Commons License
This HTML file Creative Commons License