GENERAL INFO

Title: 000007820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5812
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: -534.894067921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 0.0589 1.2412 1.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2873 -66.8494 -59.3618 -5.2004 0.1935 0.3708

JOB |

Energies

Energy Value Units
SCF Done: -534.894071213 Eh
Zero-point correction 0.156635 Eh
Thermal correction to Energy 0.168714 Eh
Thermal correction to Enthalpy 0.169658 Eh
Thermal correction to Gibbs Free Energy 0.116310 Eh
Sum of electronic and zero-point Energies -534.737437 Eh
Sum of electronic and thermal Energies -534.725357 Eh
Sum of electronic and thermal Enthalpies -534.724413 Eh
Sum of electronic and thermal Free Energies -534.777761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0013 -1.2426 1.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1392 -67.0158 -59.2044 4.7775 -0.0104 0.0051

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