GENERAL INFO

Title: 000131302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75265
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: -613.861402946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4085 -0.4507 -0.4174 0.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8653 -84.4435 -89.5967 -7.2087 -2.5733 -0.7383

JOB |

Energies

Energy Value Units
SCF Done: -613.861380993 Eh
Zero-point correction 0.272589 Eh
Thermal correction to Energy 0.287985 Eh
Thermal correction to Enthalpy 0.288929 Eh
Thermal correction to Gibbs Free Energy 0.228595 Eh
Sum of electronic and zero-point Energies -613.588792 Eh
Sum of electronic and thermal Energies -613.573396 Eh
Sum of electronic and thermal Enthalpies -613.572452 Eh
Sum of electronic and thermal Free Energies -613.632786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3914 0.4067 -0.4751 0.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3290 -84.6931 -89.7809 -6.5546 3.1816 0.2639

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