GENERAL INFO

Title: 000233061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO4
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: -938.688184893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6472 2.0930 -1.9569 5.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6216 -128.4539 -125.9797 7.2365 14.2360 4.3432

JOB |

Energies

Energy Value Units
SCF Done: -938.688157780 Eh
Zero-point correction 0.338152 Eh
Thermal correction to Energy 0.358461 Eh
Thermal correction to Enthalpy 0.359405 Eh
Thermal correction to Gibbs Free Energy 0.286128 Eh
Sum of electronic and zero-point Energies -938.350006 Eh
Sum of electronic and thermal Energies -938.329697 Eh
Sum of electronic and thermal Enthalpies -938.328753 Eh
Sum of electronic and thermal Free Energies -938.402030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6873 -2.1309 1.8147 5.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3126 -128.8956 -125.3648 -6.6187 -14.5006 4.5156

Report data Creative Commons License
This HTML file Creative Commons License