GENERAL INFO

Title: 000050865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -613.820606110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7629 1.0634 1.4393 2.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7103 -83.3088 -87.0923 -2.0989 10.7172 -0.8188

JOB |

Energies

Energy Value Units
SCF Done: -613.820684845 Eh
Zero-point correction 0.274955 Eh
Thermal correction to Energy 0.290275 Eh
Thermal correction to Enthalpy 0.291219 Eh
Thermal correction to Gibbs Free Energy 0.230624 Eh
Sum of electronic and zero-point Energies -613.545729 Eh
Sum of electronic and thermal Energies -613.530410 Eh
Sum of electronic and thermal Enthalpies -613.529466 Eh
Sum of electronic and thermal Free Energies -613.590061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7781 0.8495 -1.5582 2.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5296 -83.1527 -87.6125 3.8358 9.6241 0.2733

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