GENERAL INFO

Title: 000176106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -874.514239592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8418 1.9762 1.0439 3.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8550 -88.8581 -95.8313 4.7832 4.4247 5.1770

JOB |

Energies

Energy Value Units
SCF Done: -874.514265616 Eh
Zero-point correction 0.190019 Eh
Thermal correction to Energy 0.204329 Eh
Thermal correction to Enthalpy 0.205273 Eh
Thermal correction to Gibbs Free Energy 0.147348 Eh
Sum of electronic and zero-point Energies -874.324247 Eh
Sum of electronic and thermal Energies -874.309936 Eh
Sum of electronic and thermal Enthalpies -874.308992 Eh
Sum of electronic and thermal Free Energies -874.366918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8299 -2.0374 -0.9543 3.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8017 -88.1185 -96.7489 -5.1991 -3.9262 4.4722

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