GENERAL INFO

Title: 000114850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90047
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: -844.795480969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6175 4.2393 -2.8681 6.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3461 -117.2400 -118.5279 -14.2392 -6.6672 -2.1894

JOB |

Energies

Energy Value Units
SCF Done: -844.795407701 Eh
Zero-point correction 0.377266 Eh
Thermal correction to Energy 0.393166 Eh
Thermal correction to Enthalpy 0.394110 Eh
Thermal correction to Gibbs Free Energy 0.335679 Eh
Sum of electronic and zero-point Energies -844.418141 Eh
Sum of electronic and thermal Energies -844.402242 Eh
Sum of electronic and thermal Enthalpies -844.401298 Eh
Sum of electronic and thermal Free Energies -844.459728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4524 4.2145 3.1520 6.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5346 -118.0924 -118.1628 14.6510 -6.1324 1.7221

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