GENERAL INFO

Title: 000250873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O2
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: -844.844901994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5110 4.8256 -1.2336 6.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8511 -120.4768 -109.4824 -3.8462 -0.3394 4.7335

JOB |

Energies

Energy Value Units
SCF Done: -844.844838056 Eh
Zero-point correction 0.376530 Eh
Thermal correction to Energy 0.392731 Eh
Thermal correction to Enthalpy 0.393675 Eh
Thermal correction to Gibbs Free Energy 0.333845 Eh
Sum of electronic and zero-point Energies -844.468308 Eh
Sum of electronic and thermal Energies -844.452107 Eh
Sum of electronic and thermal Enthalpies -844.451163 Eh
Sum of electronic and thermal Free Energies -844.510994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1002 -4.0651 1.9493 6.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0370 -117.6124 -111.7554 3.3366 -0.4105 6.3593

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