GENERAL INFO

Title: 000033338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 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: -1016.14141387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5908 -0.4952 -1.1783 1.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0486 -129.3717 -123.1634 -9.1339 8.4660 1.1435

JOB |

Energies

Energy Value Units
SCF Done: -1016.14139752 Eh
Zero-point correction 0.384808 Eh
Thermal correction to Energy 0.407537 Eh
Thermal correction to Enthalpy 0.408481 Eh
Thermal correction to Gibbs Free Energy 0.333466 Eh
Sum of electronic and zero-point Energies -1015.756590 Eh
Sum of electronic and thermal Energies -1015.733861 Eh
Sum of electronic and thermal Enthalpies -1015.732917 Eh
Sum of electronic and thermal Free Energies -1015.807932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3705 0.7124 -1.1567 1.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9835 -127.5459 -127.9864 -10.3206 -1.2029 -6.3506

Report data Creative Commons License
This HTML file Creative Commons License