GENERAL INFO

Title: 000083181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 1 O 8
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: -1204.73465199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8683 1.1462 -1.1491 6.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8939 -134.5998 -142.0233 5.9312 7.8685 -2.2286

JOB |

Energies

Energy Value Units
SCF Done: -1204.73456616 Eh
Zero-point correction 0.411319 Eh
Thermal correction to Energy 0.438270 Eh
Thermal correction to Enthalpy 0.439214 Eh
Thermal correction to Gibbs Free Energy 0.351268 Eh
Sum of electronic and zero-point Energies -1204.323247 Eh
Sum of electronic and thermal Energies -1204.296296 Eh
Sum of electronic and thermal Enthalpies -1204.295352 Eh
Sum of electronic and thermal Free Energies -1204.383298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8800 -1.4852 -0.5327 6.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6303 -134.3019 -143.7998 4.8989 -9.7752 1.6240

Report data Creative Commons License
This HTML file Creative Commons License