GENERAL INFO

Title: 000241587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146387
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: -687.129769293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2420 0.1185 -0.3370 0.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3417 -78.3716 -87.1804 1.6353 -11.7418 1.9522

JOB |

Energies

Energy Value Units
SCF Done: -687.129750796 Eh
Zero-point correction 0.180060 Eh
Thermal correction to Energy 0.192922 Eh
Thermal correction to Enthalpy 0.193866 Eh
Thermal correction to Gibbs Free Energy 0.137537 Eh
Sum of electronic and zero-point Energies -686.949691 Eh
Sum of electronic and thermal Energies -686.936829 Eh
Sum of electronic and thermal Enthalpies -686.935885 Eh
Sum of electronic and thermal Free Energies -686.992214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1996 0.3765 -0.0665 0.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2226 -84.6832 -77.9899 -13.9260 -0.0849 0.2531

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