GENERAL INFO

Title: 000129744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -598.197156749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9148 1.0291 1.0517 5.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7399 -71.2952 -74.3020 -11.4381 -1.0538 -1.9716

JOB |

Energies

Energy Value Units
SCF Done: -598.196993610 Eh
Zero-point correction 0.301729 Eh
Thermal correction to Energy 0.315762 Eh
Thermal correction to Enthalpy 0.316706 Eh
Thermal correction to Gibbs Free Energy 0.262124 Eh
Sum of electronic and zero-point Energies -597.895265 Eh
Sum of electronic and thermal Energies -597.881231 Eh
Sum of electronic and thermal Enthalpies -597.880287 Eh
Sum of electronic and thermal Free Energies -597.934870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6295 1.3973 -1.4651 5.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5731 -70.2998 -73.6336 11.5237 -0.4103 1.1747

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