GENERAL INFO

Title: 000000513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -798.414037091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9227 -1.3890 2.3172 3.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5134 -70.8159 -87.5180 -2.9164 -4.8397 -1.0496

JOB |

Energies

Energy Value Units
SCF Done: -798.414058935 Eh
Zero-point correction 0.173546 Eh
Thermal correction to Energy 0.188929 Eh
Thermal correction to Enthalpy 0.189873 Eh
Thermal correction to Gibbs Free Energy 0.129207 Eh
Sum of electronic and zero-point Energies -798.240513 Eh
Sum of electronic and thermal Energies -798.225130 Eh
Sum of electronic and thermal Enthalpies -798.224186 Eh
Sum of electronic and thermal Free Energies -798.284852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8440 -1.4552 -2.3408 3.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6549 -71.4662 -87.6221 3.4924 -4.4998 2.0874

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