GENERAL INFO

Title: 000050676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32734
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: -882.836290171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2902 -0.4898 -0.1829 2.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6833 -119.8785 -121.1391 1.7595 -4.2677 2.1299

JOB |

Energies

Energy Value Units
SCF Done: -882.836301770 Eh
Zero-point correction 0.377036 Eh
Thermal correction to Energy 0.396000 Eh
Thermal correction to Enthalpy 0.396944 Eh
Thermal correction to Gibbs Free Energy 0.329320 Eh
Sum of electronic and zero-point Energies -882.459265 Eh
Sum of electronic and thermal Energies -882.440302 Eh
Sum of electronic and thermal Enthalpies -882.439357 Eh
Sum of electronic and thermal Free Energies -882.506982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2862 0.4862 0.2335 2.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7367 -120.0760 -120.8670 -2.0887 4.1296 2.1352

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