GENERAL INFO

Title: 000001737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -760.333710532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5331 1.3217 1.5442 2.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2210 -75.6478 -77.8536 -14.6458 5.1567 -2.2650

JOB |

Energies

Energy Value Units
SCF Done: -760.333671093 Eh
Zero-point correction 0.169359 Eh
Thermal correction to Energy 0.183641 Eh
Thermal correction to Enthalpy 0.184585 Eh
Thermal correction to Gibbs Free Energy 0.126749 Eh
Sum of electronic and zero-point Energies -760.164312 Eh
Sum of electronic and thermal Energies -760.150030 Eh
Sum of electronic and thermal Enthalpies -760.149086 Eh
Sum of electronic and thermal Free Energies -760.206923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5075 -1.0129 -1.7701 2.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8998 -74.3755 -78.3951 15.3903 -2.6817 -2.1619

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