GENERAL INFO

Title: 000169764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 1
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: -807.729551314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9986 -1.8453 0.3597 2.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2059 -103.6570 -120.2521 15.4175 -5.6560 -3.9270

JOB |

Energies

Energy Value Units
SCF Done: -807.729527205 Eh
Zero-point correction 0.369526 Eh
Thermal correction to Energy 0.389912 Eh
Thermal correction to Enthalpy 0.390856 Eh
Thermal correction to Gibbs Free Energy 0.318061 Eh
Sum of electronic and zero-point Energies -807.360001 Eh
Sum of electronic and thermal Energies -807.339616 Eh
Sum of electronic and thermal Enthalpies -807.338671 Eh
Sum of electronic and thermal Free Energies -807.411466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0308 -1.8053 -0.4599 2.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0134 -102.9493 -120.4136 -15.3918 -5.9924 4.1147

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