GENERAL INFO

Title: 000059888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37449
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: -672.965401422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1220 -1.6856 1.5681 2.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9862 -84.6583 -95.8102 -5.4338 1.3448 1.0346

JOB |

Energies

Energy Value Units
SCF Done: -672.965382514 Eh
Zero-point correction 0.288677 Eh
Thermal correction to Energy 0.306074 Eh
Thermal correction to Enthalpy 0.307018 Eh
Thermal correction to Gibbs Free Energy 0.242422 Eh
Sum of electronic and zero-point Energies -672.676706 Eh
Sum of electronic and thermal Energies -672.659309 Eh
Sum of electronic and thermal Enthalpies -672.658365 Eh
Sum of electronic and thermal Free Energies -672.722961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2212 -1.8730 1.3259 2.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6541 -84.2685 -95.7442 -6.5502 1.0255 2.6347

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