GENERAL INFO

Title: 000049727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -844.819803540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1759 3.6913 1.2884 4.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3854 -124.8465 -116.3497 7.7955 -9.9827 3.3579

JOB |

Energies

Energy Value Units
SCF Done: -844.819839383 Eh
Zero-point correction 0.367532 Eh
Thermal correction to Energy 0.389029 Eh
Thermal correction to Enthalpy 0.389973 Eh
Thermal correction to Gibbs Free Energy 0.313206 Eh
Sum of electronic and zero-point Energies -844.452307 Eh
Sum of electronic and thermal Energies -844.430810 Eh
Sum of electronic and thermal Enthalpies -844.429866 Eh
Sum of electronic and thermal Free Energies -844.506633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4048 3.2854 -1.8548 4.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3176 -124.7461 -116.0046 -11.6296 -7.7056 -1.2355

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