GENERAL INFO

Title: 000030370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20892
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: -882.900281798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0521 -1.5746 0.8673 2.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7722 -112.9790 -126.5532 -4.2193 6.6760 2.6549

JOB |

Energies

Energy Value Units
SCF Done: -882.900279599 Eh
Zero-point correction 0.374178 Eh
Thermal correction to Energy 0.395361 Eh
Thermal correction to Enthalpy 0.396306 Eh
Thermal correction to Gibbs Free Energy 0.321106 Eh
Sum of electronic and zero-point Energies -882.526102 Eh
Sum of electronic and thermal Energies -882.504918 Eh
Sum of electronic and thermal Enthalpies -882.503974 Eh
Sum of electronic and thermal Free Energies -882.579173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0755 1.5928 -0.8027 2.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3606 -113.0571 -126.3335 4.8102 -6.7814 3.1067

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