GENERAL INFO

Title: 000014665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9170
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: -919.943401828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1045 -0.2414 4.7123 5.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5889 -115.4124 -124.0110 -7.8148 -21.1292 4.3648

JOB |

Energies

Energy Value Units
SCF Done: -919.943391534 Eh
Zero-point correction 0.369977 Eh
Thermal correction to Energy 0.392211 Eh
Thermal correction to Enthalpy 0.393155 Eh
Thermal correction to Gibbs Free Energy 0.318158 Eh
Sum of electronic and zero-point Energies -919.573415 Eh
Sum of electronic and thermal Energies -919.551181 Eh
Sum of electronic and thermal Enthalpies -919.550236 Eh
Sum of electronic and thermal Free Energies -919.625233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0213 -2.5502 4.0130 5.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3440 -121.6040 -119.1802 3.3481 -21.7080 6.4158

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