GENERAL INFO

Title: 000017383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 1 O 3
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: -517.412371375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1262 -0.0708 -2.4922 2.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0817 -63.0285 -63.8334 0.0402 0.2598 0.2011

JOB |

Energies

Energy Value Units
SCF Done: -517.412358123 Eh
Zero-point correction 0.215716 Eh
Thermal correction to Energy 0.227541 Eh
Thermal correction to Enthalpy 0.228485 Eh
Thermal correction to Gibbs Free Energy 0.179552 Eh
Sum of electronic and zero-point Energies -517.196643 Eh
Sum of electronic and thermal Energies -517.184817 Eh
Sum of electronic and thermal Enthalpies -517.183873 Eh
Sum of electronic and thermal Free Energies -517.232806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0085 0.0098 -2.4963 2.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0603 -63.0376 -63.8090 0.0434 -0.0203 0.0270

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