GENERAL INFO

Title: 000027215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -712.216788972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6254 -0.4853 -0.5196 2.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7176 -83.0574 -100.5574 -8.0339 -2.3520 -5.4761

JOB |

Energies

Energy Value Units
SCF Done: -712.216765026 Eh
Zero-point correction 0.316999 Eh
Thermal correction to Energy 0.335463 Eh
Thermal correction to Enthalpy 0.336408 Eh
Thermal correction to Gibbs Free Energy 0.269155 Eh
Sum of electronic and zero-point Energies -711.899766 Eh
Sum of electronic and thermal Energies -711.881302 Eh
Sum of electronic and thermal Enthalpies -711.880357 Eh
Sum of electronic and thermal Free Energies -711.947610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6381 0.1496 0.6448 2.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1749 -82.5344 -102.1734 6.5495 4.2767 -0.8370

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