GENERAL INFO

Title: 000298295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O7
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: -914.888236717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0491 2.3392 -3.7869 4.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8116 -102.1238 -97.9914 -8.3015 5.0510 5.3378

JOB |

Energies

Energy Value Units
SCF Done: -914.888255424 Eh
Zero-point correction 0.240633 Eh
Thermal correction to Energy 0.256427 Eh
Thermal correction to Enthalpy 0.257371 Eh
Thermal correction to Gibbs Free Energy 0.195112 Eh
Sum of electronic and zero-point Energies -914.647622 Eh
Sum of electronic and thermal Energies -914.631829 Eh
Sum of electronic and thermal Enthalpies -914.630884 Eh
Sum of electronic and thermal Free Energies -914.693143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0495 2.5109 3.6752 4.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7423 -102.8717 -97.2064 8.5467 4.6561 -5.1402

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