GENERAL INFO

Title: 000076027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -649.030011904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1304 -1.0912 1.2570 3.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0238 -67.5946 -77.5502 7.2400 4.0789 -2.2393

JOB |

Energies

Energy Value Units
SCF Done: -649.030010782 Eh
Zero-point correction 0.174487 Eh
Thermal correction to Energy 0.187397 Eh
Thermal correction to Enthalpy 0.188341 Eh
Thermal correction to Gibbs Free Energy 0.134525 Eh
Sum of electronic and zero-point Energies -648.855524 Eh
Sum of electronic and thermal Energies -648.842614 Eh
Sum of electronic and thermal Enthalpies -648.841670 Eh
Sum of electronic and thermal Free Energies -648.895485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0293 -1.2003 1.3969 3.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2922 -67.1201 -78.1078 7.1912 3.8860 -2.3375

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