GENERAL INFO

Title: 000243317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO7
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: -894.048646811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7603 -4.8876 1.3156 7.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1977 -96.4634 -94.1763 -2.6098 0.4480 -13.2180

JOB |

Energies

Energy Value Units
SCF Done: -894.048674324 Eh
Zero-point correction 0.241698 Eh
Thermal correction to Energy 0.259565 Eh
Thermal correction to Enthalpy 0.260509 Eh
Thermal correction to Gibbs Free Energy 0.196268 Eh
Sum of electronic and zero-point Energies -893.806976 Eh
Sum of electronic and thermal Energies -893.789109 Eh
Sum of electronic and thermal Enthalpies -893.788165 Eh
Sum of electronic and thermal Free Energies -893.852406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5860 -4.3083 -3.0051 7.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8266 -106.0290 -86.0046 1.5052 0.5050 8.5156

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