GENERAL INFO

Title: 000050539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32807
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: -648.991067802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2024 1.3059 0.1569 3.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6439 -67.7835 -74.8614 -8.3784 2.8524 3.1099

JOB |

Energies

Energy Value Units
SCF Done: -648.991047373 Eh
Zero-point correction 0.173374 Eh
Thermal correction to Energy 0.186206 Eh
Thermal correction to Enthalpy 0.187151 Eh
Thermal correction to Gibbs Free Energy 0.133907 Eh
Sum of electronic and zero-point Energies -648.817673 Eh
Sum of electronic and thermal Energies -648.804841 Eh
Sum of electronic and thermal Enthalpies -648.803897 Eh
Sum of electronic and thermal Free Energies -648.857141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2947 -0.9831 -0.4027 3.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1615 -66.1528 -76.3397 -6.4810 -4.6710 -3.7306

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