GENERAL INFO

Title: 000298262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO6
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: -859.414917720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2066 3.8106 0.6778 8.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5627 -96.8147 -102.8280 13.4652 -5.1214 1.8880

JOB |

Energies

Energy Value Units
SCF Done: -859.414902029 Eh
Zero-point correction 0.289734 Eh
Thermal correction to Energy 0.307975 Eh
Thermal correction to Enthalpy 0.308920 Eh
Thermal correction to Gibbs Free Energy 0.242829 Eh
Sum of electronic and zero-point Energies -859.125168 Eh
Sum of electronic and thermal Energies -859.106927 Eh
Sum of electronic and thermal Enthalpies -859.105982 Eh
Sum of electronic and thermal Free Energies -859.172073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3029 3.5758 0.8902 8.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1211 -97.3185 -103.2160 14.0062 -4.3124 2.8084

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