GENERAL INFO

Title: 000112487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -825.179604259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4267 1.8749 -2.3587 3.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9190 -106.1577 -108.8837 -5.1775 -8.7877 -4.1584

JOB |

Energies

Energy Value Units
SCF Done: -825.179608198 Eh
Zero-point correction 0.313076 Eh
Thermal correction to Energy 0.331778 Eh
Thermal correction to Enthalpy 0.332722 Eh
Thermal correction to Gibbs Free Energy 0.264094 Eh
Sum of electronic and zero-point Energies -824.866532 Eh
Sum of electronic and thermal Energies -824.847830 Eh
Sum of electronic and thermal Enthalpies -824.846886 Eh
Sum of electronic and thermal Free Energies -824.915514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5340 -1.8222 -2.2859 3.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2041 -106.6024 -109.7017 -5.3720 8.2522 4.2817

Report data Creative Commons License
This HTML file Creative Commons License