GENERAL INFO

Title: 000210028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122612
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: -919.984560688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4875 3.5462 5.8704 7.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1074 -113.8265 -128.9658 -5.7075 -11.5234 -3.2617

JOB |

Energies

Energy Value Units
SCF Done: -919.984611303 Eh
Zero-point correction 0.371042 Eh
Thermal correction to Energy 0.393166 Eh
Thermal correction to Enthalpy 0.394110 Eh
Thermal correction to Gibbs Free Energy 0.320142 Eh
Sum of electronic and zero-point Energies -919.613570 Eh
Sum of electronic and thermal Energies -919.591445 Eh
Sum of electronic and thermal Enthalpies -919.590501 Eh
Sum of electronic and thermal Free Energies -919.664469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0785 -3.7003 5.4816 7.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7195 -116.3152 -128.5924 -6.1353 9.4208 6.1126

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