GENERAL INFO

Title: 000192232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 7
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: -892.918485472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9742 -1.1986 3.6425 3.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3981 -96.8416 -90.0996 -3.6842 -7.0632 -10.9618

JOB |

Energies

Energy Value Units
SCF Done: -892.918483479 Eh
Zero-point correction 0.218309 Eh
Thermal correction to Energy 0.236203 Eh
Thermal correction to Enthalpy 0.237147 Eh
Thermal correction to Gibbs Free Energy 0.170890 Eh
Sum of electronic and zero-point Energies -892.700175 Eh
Sum of electronic and thermal Energies -892.682281 Eh
Sum of electronic and thermal Enthalpies -892.681337 Eh
Sum of electronic and thermal Free Energies -892.747594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7185 -1.7194 -3.4900 3.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5515 -93.6772 -94.4471 1.5980 -8.5390 11.2902

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