GENERAL INFO

Title: 000165549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -769.694263428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7444 2.9827 0.8176 4.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3066 -113.4563 -109.4700 16.5104 7.3245 -4.9517

JOB |

Energies

Energy Value Units
SCF Done: -769.694334365 Eh
Zero-point correction 0.372619 Eh
Thermal correction to Energy 0.388116 Eh
Thermal correction to Enthalpy 0.389060 Eh
Thermal correction to Gibbs Free Energy 0.330504 Eh
Sum of electronic and zero-point Energies -769.321715 Eh
Sum of electronic and thermal Energies -769.306218 Eh
Sum of electronic and thermal Enthalpies -769.305274 Eh
Sum of electronic and thermal Free Energies -769.363830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6546 -3.0254 0.9468 4.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3145 -113.9208 -110.1277 16.3078 -7.7224 5.7160

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