GENERAL INFO

Title: 000019843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15287
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: -688.939190634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1317 2.5320 2.3978 3.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5208 -86.9360 -90.9382 10.7547 4.4194 -1.4333

JOB |

Energies

Energy Value Units
SCF Done: -688.939192887 Eh
Zero-point correction 0.276362 Eh
Thermal correction to Energy 0.293849 Eh
Thermal correction to Enthalpy 0.294793 Eh
Thermal correction to Gibbs Free Energy 0.226442 Eh
Sum of electronic and zero-point Energies -688.662831 Eh
Sum of electronic and thermal Energies -688.645344 Eh
Sum of electronic and thermal Enthalpies -688.644400 Eh
Sum of electronic and thermal Free Energies -688.712751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0789 2.9354 1.9133 3.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1148 -88.7097 -90.0332 11.2818 2.1628 -2.1932

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