GENERAL INFO

Title: 000199015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -709.813697542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0094 -0.6241 -0.2275 3.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1112 -97.4831 -94.9522 -1.1397 -1.0436 -0.1662

JOB |

Energies

Energy Value Units
SCF Done: -709.813697594 Eh
Zero-point correction 0.277160 Eh
Thermal correction to Energy 0.291256 Eh
Thermal correction to Enthalpy 0.292200 Eh
Thermal correction to Gibbs Free Energy 0.234708 Eh
Sum of electronic and zero-point Energies -709.536538 Eh
Sum of electronic and thermal Energies -709.522442 Eh
Sum of electronic and thermal Enthalpies -709.521498 Eh
Sum of electronic and thermal Free Energies -709.578990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9959 -0.6644 -0.2885 3.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0244 -96.7363 -95.6922 1.4405 -0.5071 -1.2109

Report data Creative Commons License
This HTML file Creative Commons License