GENERAL INFO

Title: 000278750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O4
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: -534.766068610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2392 1.5079 -0.3301 1.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2201 -68.0977 -56.0624 -2.5355 -3.5404 4.7196

JOB |

Energies

Energy Value Units
SCF Done: -534.766075692 Eh
Zero-point correction 0.156496 Eh
Thermal correction to Energy 0.167559 Eh
Thermal correction to Enthalpy 0.168504 Eh
Thermal correction to Gibbs Free Energy 0.118621 Eh
Sum of electronic and zero-point Energies -534.609580 Eh
Sum of electronic and thermal Energies -534.598516 Eh
Sum of electronic and thermal Enthalpies -534.597572 Eh
Sum of electronic and thermal Free Energies -534.647455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1993 1.5481 0.0542 1.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1255 -69.5971 -54.9201 1.8900 -4.2172 -2.2002

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