GENERAL INFO

Title: 000117264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 N 2 O 5
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: -994.183477053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8370 1.6319 2.0460 2.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7224 -117.6610 -124.5147 2.7898 -1.4554 6.2788

JOB |

Energies

Energy Value Units
SCF Done: -994.183460845 Eh
Zero-point correction 0.371152 Eh
Thermal correction to Energy 0.393393 Eh
Thermal correction to Enthalpy 0.394337 Eh
Thermal correction to Gibbs Free Energy 0.317946 Eh
Sum of electronic and zero-point Energies -993.812309 Eh
Sum of electronic and thermal Energies -993.790068 Eh
Sum of electronic and thermal Enthalpies -993.789123 Eh
Sum of electronic and thermal Free Energies -993.865515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6220 0.7518 2.5685 2.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0181 -122.7824 -119.5554 3.8727 -0.1566 6.5050

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