GENERAL INFO

Title: 000292855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21NO4
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: -710.222895076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3333 0.3743 0.2460 0.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8989 -84.0659 -85.9919 -3.7153 -1.7184 -0.2637

JOB |

Energies

Energy Value Units
SCF Done: -710.222876026 Eh
Zero-point correction 0.300752 Eh
Thermal correction to Energy 0.319115 Eh
Thermal correction to Enthalpy 0.320059 Eh
Thermal correction to Gibbs Free Energy 0.254246 Eh
Sum of electronic and zero-point Energies -709.922124 Eh
Sum of electronic and thermal Energies -709.903761 Eh
Sum of electronic and thermal Enthalpies -709.902817 Eh
Sum of electronic and thermal Free Energies -709.968630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3416 0.3918 -0.2028 0.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0349 -84.0595 -85.8370 3.8698 -1.6289 0.2812

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