GENERAL INFO

Title: 000123500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91281
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: -534.850113841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4751 -1.0296 3.4141 3.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0279 -53.5738 -71.9594 2.8953 -6.8777 -1.4885

JOB |

Energies

Energy Value Units
SCF Done: -534.850152625 Eh
Zero-point correction 0.155396 Eh
Thermal correction to Energy 0.167467 Eh
Thermal correction to Enthalpy 0.168411 Eh
Thermal correction to Gibbs Free Energy 0.115246 Eh
Sum of electronic and zero-point Energies -534.694756 Eh
Sum of electronic and thermal Energies -534.682686 Eh
Sum of electronic and thermal Enthalpies -534.681742 Eh
Sum of electronic and thermal Free Energies -534.734907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7471 -2.4288 2.4372 3.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8584 -66.4022 -57.1895 -5.8475 6.6674 5.6374

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