GENERAL INFO

Title: 000254124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO6
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: -858.206416041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5766 -4.6022 -1.6603 6.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8410 -98.1718 -94.4416 -7.5804 -7.0914 2.4509

JOB |

Energies

Energy Value Units
SCF Done: -858.206446416 Eh
Zero-point correction 0.267944 Eh
Thermal correction to Energy 0.285399 Eh
Thermal correction to Enthalpy 0.286344 Eh
Thermal correction to Gibbs Free Energy 0.222595 Eh
Sum of electronic and zero-point Energies -857.938502 Eh
Sum of electronic and thermal Energies -857.921047 Eh
Sum of electronic and thermal Enthalpies -857.920103 Eh
Sum of electronic and thermal Free Energies -857.983852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4235 5.7139 0.7157 6.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8129 -92.6206 -96.2553 6.9374 5.6725 3.0444

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