GENERAL INFO

Title: 000160562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102032
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: -649.052788347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1154 -1.2529 0.9103 2.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3648 -81.2906 -73.1217 10.8763 -5.1065 0.4605

JOB |

Energies

Energy Value Units
SCF Done: -649.052830643 Eh
Zero-point correction 0.175366 Eh
Thermal correction to Energy 0.188042 Eh
Thermal correction to Enthalpy 0.188987 Eh
Thermal correction to Gibbs Free Energy 0.134575 Eh
Sum of electronic and zero-point Energies -648.877465 Eh
Sum of electronic and thermal Energies -648.864788 Eh
Sum of electronic and thermal Enthalpies -648.863844 Eh
Sum of electronic and thermal Free Energies -648.918256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0790 -1.5723 0.2837 2.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1618 -79.5584 -73.8568 13.0677 0.0411 -1.1095

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