GENERAL INFO

Title: 000298778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187231
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: -649.039949231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6932 4.2185 0.8830 4.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6894 -83.1365 -74.7407 2.3477 2.3008 3.4300

JOB |

Energies

Energy Value Units
SCF Done: -649.039940381 Eh
Zero-point correction 0.175907 Eh
Thermal correction to Energy 0.188078 Eh
Thermal correction to Enthalpy 0.189022 Eh
Thermal correction to Gibbs Free Energy 0.136334 Eh
Sum of electronic and zero-point Energies -648.864033 Eh
Sum of electronic and thermal Energies -648.851862 Eh
Sum of electronic and thermal Enthalpies -648.850918 Eh
Sum of electronic and thermal Free Energies -648.903607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1105 -4.1214 -0.0643 4.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2218 -81.4005 -76.2477 -0.9464 -0.7620 3.8034

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