GENERAL INFO

Title: 000013301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 3
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: -920.048759292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2764 1.8224 -0.4314 1.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3019 -128.0725 -127.7788 -3.3499 3.7792 -2.3786

JOB |

Energies

Energy Value Units
SCF Done: -920.048725908 Eh
Zero-point correction 0.375924 Eh
Thermal correction to Energy 0.396485 Eh
Thermal correction to Enthalpy 0.397429 Eh
Thermal correction to Gibbs Free Energy 0.323869 Eh
Sum of electronic and zero-point Energies -919.672802 Eh
Sum of electronic and thermal Energies -919.652241 Eh
Sum of electronic and thermal Enthalpies -919.651297 Eh
Sum of electronic and thermal Free Energies -919.724856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3939 1.8517 -0.0105 1.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6029 -126.4532 -129.1126 4.5678 2.3180 2.3760

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