GENERAL INFO

Title: 000050882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32669
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: -882.873469480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2168 -0.1633 4.0532 5.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6951 -117.9356 -122.9798 -3.7023 14.0942 -0.1349

JOB |

Energies

Energy Value Units
SCF Done: -882.873176118 Eh
Zero-point correction 0.375133 Eh
Thermal correction to Energy 0.393558 Eh
Thermal correction to Enthalpy 0.394502 Eh
Thermal correction to Gibbs Free Energy 0.327712 Eh
Sum of electronic and zero-point Energies -882.498043 Eh
Sum of electronic and thermal Energies -882.479618 Eh
Sum of electronic and thermal Enthalpies -882.478674 Eh
Sum of electronic and thermal Free Energies -882.545464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2408 0.7034 -3.9748 5.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8266 -117.8834 -123.0370 5.6205 -14.0735 0.3915

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