GENERAL INFO

Title: 000174312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -705.743006293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5179 -5.0967 0.0496 5.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2871 -79.3267 -73.9863 4.2662 0.7494 0.9170

JOB |

Energies

Energy Value Units
SCF Done: -705.743070178 Eh
Zero-point correction 0.231020 Eh
Thermal correction to Energy 0.244790 Eh
Thermal correction to Enthalpy 0.245734 Eh
Thermal correction to Gibbs Free Energy 0.192490 Eh
Sum of electronic and zero-point Energies -705.512050 Eh
Sum of electronic and thermal Energies -705.498280 Eh
Sum of electronic and thermal Enthalpies -705.497336 Eh
Sum of electronic and thermal Free Energies -705.550580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6233 5.0705 -0.3792 5.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2181 -79.1670 -74.1500 -4.1855 0.0042 1.5704

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