GENERAL INFO

Title: 000048452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 O 3
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: -881.986245522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1708 -1.3271 0.1478 1.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6461 -124.0796 -126.1186 -5.0281 -0.0830 0.2935

JOB |

Energies

Energy Value Units
SCF Done: -881.986277775 Eh
Zero-point correction 0.366790 Eh
Thermal correction to Energy 0.387122 Eh
Thermal correction to Enthalpy 0.388066 Eh
Thermal correction to Gibbs Free Energy 0.318950 Eh
Sum of electronic and zero-point Energies -881.619488 Eh
Sum of electronic and thermal Energies -881.599156 Eh
Sum of electronic and thermal Enthalpies -881.598212 Eh
Sum of electronic and thermal Free Energies -881.667327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3670 -1.2879 -0.1358 1.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5022 -125.3726 -125.9714 2.7168 1.3548 0.0596

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