GENERAL INFO

Title: 000060429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 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: -688.996442326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2067 -3.1552 1.5085 3.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3518 -89.4359 -94.0773 -1.8384 0.6327 1.2810

JOB |

Energies

Energy Value Units
SCF Done: -688.996421110 Eh
Zero-point correction 0.277897 Eh
Thermal correction to Energy 0.294435 Eh
Thermal correction to Enthalpy 0.295379 Eh
Thermal correction to Gibbs Free Energy 0.230856 Eh
Sum of electronic and zero-point Energies -688.718524 Eh
Sum of electronic and thermal Energies -688.701986 Eh
Sum of electronic and thermal Enthalpies -688.701042 Eh
Sum of electronic and thermal Free Energies -688.765565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1992 -3.2263 1.3561 3.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8293 -89.4173 -94.1931 -2.6627 0.6967 1.7568

Report data Creative Commons License
This HTML file Creative Commons License