GENERAL INFO

Title: 000046946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -845.214919098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9864 -0.8671 0.3323 6.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4987 -95.8872 -107.7617 4.8966 1.5302 -0.1373

JOB |

Energies

Energy Value Units
SCF Done: -845.214863950 Eh
Zero-point correction 0.379746 Eh
Thermal correction to Energy 0.401820 Eh
Thermal correction to Enthalpy 0.402764 Eh
Thermal correction to Gibbs Free Energy 0.327983 Eh
Sum of electronic and zero-point Energies -844.835118 Eh
Sum of electronic and thermal Energies -844.813044 Eh
Sum of electronic and thermal Enthalpies -844.812100 Eh
Sum of electronic and thermal Free Energies -844.886881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7788 -0.2882 -0.4095 5.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1175 -95.9590 -107.7090 -4.6215 -3.0990 0.2271

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