GENERAL INFO

Title: 000069466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -534.916073659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2054 -0.1394 -0.2814 0.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7263 -60.3066 -65.3166 -1.7644 5.7473 6.3602

JOB |

Energies

Energy Value Units
SCF Done: -534.916039830 Eh
Zero-point correction 0.157402 Eh
Thermal correction to Energy 0.168814 Eh
Thermal correction to Enthalpy 0.169758 Eh
Thermal correction to Gibbs Free Energy 0.118034 Eh
Sum of electronic and zero-point Energies -534.758638 Eh
Sum of electronic and thermal Energies -534.747226 Eh
Sum of electronic and thermal Enthalpies -534.746282 Eh
Sum of electronic and thermal Free Energies -534.798006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2009 -0.0903 0.3038 0.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0725 -62.1220 -64.1367 1.2481 4.4197 -7.2168

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