GENERAL INFO

Title: 000144889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 2
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: -672.957009222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0691 -0.0722 0.9184 1.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0183 -76.1565 -93.3877 6.9914 7.8777 -3.3404

JOB |

Energies

Energy Value Units
SCF Done: -672.956962282 Eh
Zero-point correction 0.287418 Eh
Thermal correction to Energy 0.305057 Eh
Thermal correction to Enthalpy 0.306001 Eh
Thermal correction to Gibbs Free Energy 0.241589 Eh
Sum of electronic and zero-point Energies -672.669545 Eh
Sum of electronic and thermal Energies -672.651906 Eh
Sum of electronic and thermal Enthalpies -672.650961 Eh
Sum of electronic and thermal Free Energies -672.715374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0966 -0.1921 -0.8673 1.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0279 -75.8878 -94.7223 -6.2765 8.2155 1.7178

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