GENERAL INFO

Title: 000184232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112823
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: -613.869099010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6116 -0.4681 -3.0705 4.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0759 -85.9372 -86.1191 -2.6362 -2.2304 0.2022

JOB |

Energies

Energy Value Units
SCF Done: -613.869097530 Eh
Zero-point correction 0.272009 Eh
Thermal correction to Energy 0.287381 Eh
Thermal correction to Enthalpy 0.288325 Eh
Thermal correction to Gibbs Free Energy 0.229543 Eh
Sum of electronic and zero-point Energies -613.597089 Eh
Sum of electronic and thermal Energies -613.581716 Eh
Sum of electronic and thermal Enthalpies -613.580772 Eh
Sum of electronic and thermal Free Energies -613.639555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6290 -0.1701 -3.0822 4.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4823 -85.6437 -86.1754 -1.3005 2.9093 -0.4835

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