GENERAL INFO

Title: 000071899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 1
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: -689.965405100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2039 2.0159 -1.1970 2.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9777 -92.3019 -100.8958 9.7491 -3.4402 2.3904

JOB |

Energies

Energy Value Units
SCF Done: -689.965469924 Eh
Zero-point correction 0.286378 Eh
Thermal correction to Energy 0.302446 Eh
Thermal correction to Enthalpy 0.303391 Eh
Thermal correction to Gibbs Free Energy 0.241171 Eh
Sum of electronic and zero-point Energies -689.679092 Eh
Sum of electronic and thermal Energies -689.663024 Eh
Sum of electronic and thermal Enthalpies -689.662079 Eh
Sum of electronic and thermal Free Energies -689.724299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4729 1.9560 -1.2201 2.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4771 -90.2629 -101.0136 9.7227 -3.9585 1.9060

Report data Creative Commons License
This HTML file Creative Commons License