GENERAL INFO

Title: 000168868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -770.074506772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1521 2.0008 -2.5098 11.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0645 -90.3516 -103.4289 1.0711 3.5934 0.4128

JOB |

Energies

Energy Value Units
SCF Done: -770.074520136 Eh
Zero-point correction 0.376837 Eh
Thermal correction to Energy 0.397096 Eh
Thermal correction to Enthalpy 0.398040 Eh
Thermal correction to Gibbs Free Energy 0.328102 Eh
Sum of electronic and zero-point Energies -769.697683 Eh
Sum of electronic and thermal Energies -769.677424 Eh
Sum of electronic and thermal Enthalpies -769.676480 Eh
Sum of electronic and thermal Free Energies -769.746418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0768 2.7173 -2.1338 10.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5274 -90.1811 -103.5485 -0.6965 2.2198 0.9950

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