GENERAL INFO

Title: 000280040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O2
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: -882.852986187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0098 -0.0265 1.9701 1.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7391 -114.4215 -122.1150 3.5227 -3.2011 7.5223

JOB |

Energies

Energy Value Units
SCF Done: -882.853034080 Eh
Zero-point correction 0.375440 Eh
Thermal correction to Energy 0.394789 Eh
Thermal correction to Enthalpy 0.395733 Eh
Thermal correction to Gibbs Free Energy 0.329296 Eh
Sum of electronic and zero-point Energies -882.477594 Eh
Sum of electronic and thermal Energies -882.458245 Eh
Sum of electronic and thermal Enthalpies -882.457301 Eh
Sum of electronic and thermal Free Energies -882.523738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0344 -0.0099 1.9696 1.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4756 -115.3083 -122.2933 3.6702 1.7510 -7.5820

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