GENERAL INFO

Title: 000048505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30281
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: -558.956440796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2350 -1.8530 -0.4244 4.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3287 -66.1498 -72.0151 3.8748 2.2887 -0.8932

JOB |

Energies

Energy Value Units
SCF Done: -558.956475704 Eh
Zero-point correction 0.270624 Eh
Thermal correction to Energy 0.284948 Eh
Thermal correction to Enthalpy 0.285892 Eh
Thermal correction to Gibbs Free Energy 0.229491 Eh
Sum of electronic and zero-point Energies -558.685851 Eh
Sum of electronic and thermal Energies -558.671528 Eh
Sum of electronic and thermal Enthalpies -558.670583 Eh
Sum of electronic and thermal Free Energies -558.726985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8646 1.4202 -0.8762 4.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9564 -66.4139 -71.9199 1.8330 -3.6624 -1.0001

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