GENERAL INFO

Title: 000251703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O4
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: -687.080032647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3585 2.3414 2.6866 4.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4883 -75.5328 -86.0912 13.4109 -10.0182 -0.6510

JOB |

Energies

Energy Value Units
SCF Done: -687.080011403 Eh
Zero-point correction 0.178055 Eh
Thermal correction to Energy 0.192407 Eh
Thermal correction to Enthalpy 0.193352 Eh
Thermal correction to Gibbs Free Energy 0.135095 Eh
Sum of electronic and zero-point Energies -686.901956 Eh
Sum of electronic and thermal Energies -686.887604 Eh
Sum of electronic and thermal Enthalpies -686.886660 Eh
Sum of electronic and thermal Free Energies -686.944917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2505 2.4819 -2.6930 4.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3192 -77.6587 -86.6815 -14.0410 -9.0012 -0.7677

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