GENERAL INFO

Title: 000157187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 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: -882.885303520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1439 -2.2364 1.7280 2.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9751 -110.5289 -126.7992 0.7601 1.6858 -8.8393

JOB |

Energies

Energy Value Units
SCF Done: -882.885245371 Eh
Zero-point correction 0.374510 Eh
Thermal correction to Energy 0.395388 Eh
Thermal correction to Enthalpy 0.396332 Eh
Thermal correction to Gibbs Free Energy 0.323704 Eh
Sum of electronic and zero-point Energies -882.510735 Eh
Sum of electronic and thermal Energies -882.489857 Eh
Sum of electronic and thermal Enthalpies -882.488913 Eh
Sum of electronic and thermal Free Energies -882.561541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3932 -2.2080 -1.7258 2.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0300 -110.5090 -126.8315 -0.5725 1.6117 8.9789

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