GENERAL INFO

Title: 000216312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -882.894483256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6935 2.5465 1.0107 2.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4879 -134.3253 -113.0429 -6.1676 5.1169 -3.8067

JOB |

Energies

Energy Value Units
SCF Done: -882.894352435 Eh
Zero-point correction 0.374036 Eh
Thermal correction to Energy 0.394080 Eh
Thermal correction to Enthalpy 0.395024 Eh
Thermal correction to Gibbs Free Energy 0.326087 Eh
Sum of electronic and zero-point Energies -882.520316 Eh
Sum of electronic and thermal Energies -882.500272 Eh
Sum of electronic and thermal Enthalpies -882.499328 Eh
Sum of electronic and thermal Free Energies -882.568265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1536 1.2772 -2.2412 2.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7981 -119.6191 -124.0730 9.5509 -2.1129 9.9038

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