GENERAL INFO

Title: 000059469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37683
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: -613.814917084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6534 0.3638 -0.4203 0.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5924 -73.7526 -89.2091 11.7026 -3.9310 0.3238

JOB |

Energies

Energy Value Units
SCF Done: -613.814891866 Eh
Zero-point correction 0.273119 Eh
Thermal correction to Energy 0.288611 Eh
Thermal correction to Enthalpy 0.289555 Eh
Thermal correction to Gibbs Free Energy 0.229382 Eh
Sum of electronic and zero-point Energies -613.541773 Eh
Sum of electronic and thermal Energies -613.526281 Eh
Sum of electronic and thermal Enthalpies -613.525337 Eh
Sum of electronic and thermal Free Energies -613.585510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6360 -0.3144 -0.4812 0.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4153 -74.9189 -88.9879 10.7842 5.6407 1.9003

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