GENERAL INFO

Title: 000179095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -572.968175661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2068 4.1325 -1.1150 4.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6917 -69.1636 -66.5876 -15.0155 -1.6994 -4.5936

JOB |

Energies

Energy Value Units
SCF Done: -572.968214295 Eh
Zero-point correction 0.165203 Eh
Thermal correction to Energy 0.176080 Eh
Thermal correction to Enthalpy 0.177024 Eh
Thermal correction to Gibbs Free Energy 0.126559 Eh
Sum of electronic and zero-point Energies -572.803011 Eh
Sum of electronic and thermal Energies -572.792135 Eh
Sum of electronic and thermal Enthalpies -572.791190 Eh
Sum of electronic and thermal Free Energies -572.841656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8644 -4.2048 -1.1615 4.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2919 -70.6843 -66.4828 -15.0531 1.8272 3.2653

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