GENERAL INFO

Title: 000193704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 4
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: -533.698886161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0552 -1.1247 2.4999 7.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1390 -66.6693 -55.3456 2.2145 1.5127 1.7632

JOB |

Energies

Energy Value Units
SCF Done: -533.698897486 Eh
Zero-point correction 0.134820 Eh
Thermal correction to Energy 0.144645 Eh
Thermal correction to Enthalpy 0.145590 Eh
Thermal correction to Gibbs Free Energy 0.099737 Eh
Sum of electronic and zero-point Energies -533.564077 Eh
Sum of electronic and thermal Energies -533.554252 Eh
Sum of electronic and thermal Enthalpies -533.553308 Eh
Sum of electronic and thermal Free Energies -533.599160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1576 0.7321 -2.3499 7.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3202 -66.6019 -55.4633 -1.9423 -1.3789 2.4496

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