GENERAL INFO

Title: 000132829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 1 O 11
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: -1428.96555934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6774 -3.8430 -3.1536 5.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9655 -166.4551 -146.3145 13.7049 -14.0378 7.9365

JOB |

Energies

Energy Value Units
SCF Done: -1428.96548061 Eh
Zero-point correction 0.405568 Eh
Thermal correction to Energy 0.433328 Eh
Thermal correction to Enthalpy 0.434272 Eh
Thermal correction to Gibbs Free Energy 0.345929 Eh
Sum of electronic and zero-point Energies -1428.559912 Eh
Sum of electronic and thermal Energies -1428.532152 Eh
Sum of electronic and thermal Enthalpies -1428.531208 Eh
Sum of electronic and thermal Free Energies -1428.619551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4765 3.5372 3.6381 5.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8609 -167.0460 -145.7729 -14.4279 14.2300 5.8946

Report data Creative Commons License
This HTML file Creative Commons License