GENERAL INFO

Title: 000293658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O
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: -807.725989111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8523 0.7719 -0.4554 2.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8453 -118.4055 -111.2143 0.1040 3.2441 -0.4161

JOB |

Energies

Energy Value Units
SCF Done: -807.725962391 Eh
Zero-point correction 0.369179 Eh
Thermal correction to Energy 0.389162 Eh
Thermal correction to Enthalpy 0.390106 Eh
Thermal correction to Gibbs Free Energy 0.318324 Eh
Sum of electronic and zero-point Energies -807.356783 Eh
Sum of electronic and thermal Energies -807.336801 Eh
Sum of electronic and thermal Enthalpies -807.335857 Eh
Sum of electronic and thermal Free Energies -807.407639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8848 0.1247 -0.7754 2.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9779 -115.8904 -113.8607 0.9847 3.3738 3.4104

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