GENERAL INFO

Title: 000283048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O4
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: -649.051540352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3854 2.8507 2.2912 3.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3068 -75.4776 -78.4330 2.3992 10.3796 0.7474

JOB |

Energies

Energy Value Units
SCF Done: -649.051544634 Eh
Zero-point correction 0.176127 Eh
Thermal correction to Energy 0.188464 Eh
Thermal correction to Enthalpy 0.189409 Eh
Thermal correction to Gibbs Free Energy 0.136301 Eh
Sum of electronic and zero-point Energies -648.875418 Eh
Sum of electronic and thermal Energies -648.863080 Eh
Sum of electronic and thermal Enthalpies -648.862136 Eh
Sum of electronic and thermal Free Energies -648.915244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2223 3.5493 -0.9368 3.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1822 -75.3208 -78.6657 -5.8359 8.0749 0.2454

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