GENERAL INFO

Title: 000064498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -597.886639181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1018 -3.4236 0.6290 4.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9888 -86.6201 -84.3956 11.7055 -1.0972 0.4325

JOB |

Energies

Energy Value Units
SCF Done: -597.886832103 Eh
Zero-point correction 0.292332 Eh
Thermal correction to Energy 0.304469 Eh
Thermal correction to Enthalpy 0.305413 Eh
Thermal correction to Gibbs Free Energy 0.253925 Eh
Sum of electronic and zero-point Energies -597.594500 Eh
Sum of electronic and thermal Energies -597.582363 Eh
Sum of electronic and thermal Enthalpies -597.581419 Eh
Sum of electronic and thermal Free Energies -597.632907 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0027 -3.5303 0.2481 4.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2336 -87.5673 -84.3236 11.8218 0.1920 -0.1351

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