GENERAL INFO

Title: 000045799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -558.949904144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3450 -1.2671 0.0251 5.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2296 -65.8752 -74.7529 1.6572 -0.3245 -0.0342

JOB |

Energies

Energy Value Units
SCF Done: -558.949835733 Eh
Zero-point correction 0.270504 Eh
Thermal correction to Energy 0.284867 Eh
Thermal correction to Enthalpy 0.285811 Eh
Thermal correction to Gibbs Free Energy 0.230288 Eh
Sum of electronic and zero-point Energies -558.679331 Eh
Sum of electronic and thermal Energies -558.664969 Eh
Sum of electronic and thermal Enthalpies -558.664025 Eh
Sum of electronic and thermal Free Energies -558.719547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9983 -1.2433 0.0011 5.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0220 -65.8405 -74.7555 -0.0338 0.0009 -0.0007

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