GENERAL INFO

Title: 000056558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -958.044795963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6816 0.7742 -1.2554 3.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3060 -117.5010 -128.4143 -11.8816 0.2333 -4.5378

JOB |

Energies

Energy Value Units
SCF Done: -958.044762334 Eh
Zero-point correction 0.376564 Eh
Thermal correction to Energy 0.399995 Eh
Thermal correction to Enthalpy 0.400939 Eh
Thermal correction to Gibbs Free Energy 0.321877 Eh
Sum of electronic and zero-point Energies -957.668198 Eh
Sum of electronic and thermal Energies -957.644767 Eh
Sum of electronic and thermal Enthalpies -957.643823 Eh
Sum of electronic and thermal Free Energies -957.722885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4366 -0.4584 -1.9255 3.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6295 -123.5348 -125.9123 -11.4983 -3.8396 4.9364

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