GENERAL INFO

Title: 000057954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35643
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: -807.705572434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2836 -3.0048 -2.4677 3.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1905 -113.4721 -116.8508 -11.8382 -4.2449 0.3406

JOB |

Energies

Energy Value Units
SCF Done: -807.705559517 Eh
Zero-point correction 0.366483 Eh
Thermal correction to Energy 0.388360 Eh
Thermal correction to Enthalpy 0.389304 Eh
Thermal correction to Gibbs Free Energy 0.313553 Eh
Sum of electronic and zero-point Energies -807.339076 Eh
Sum of electronic and thermal Energies -807.317199 Eh
Sum of electronic and thermal Enthalpies -807.316255 Eh
Sum of electronic and thermal Free Energies -807.392007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2550 3.0641 -2.3970 3.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9292 -112.4980 -117.0690 -12.6819 3.2434 0.0762

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