GENERAL INFO

Title: 000143504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 3
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: -573.863712802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8243 0.0079 -0.0057 6.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7958 -81.0201 -64.8227 0.0117 -0.0086 3.1190

JOB |

Energies

Energy Value Units
SCF Done: -573.863731141 Eh
Zero-point correction 0.173246 Eh
Thermal correction to Energy 0.182674 Eh
Thermal correction to Enthalpy 0.183618 Eh
Thermal correction to Gibbs Free Energy 0.138646 Eh
Sum of electronic and zero-point Energies -573.690485 Eh
Sum of electronic and thermal Energies -573.681057 Eh
Sum of electronic and thermal Enthalpies -573.680113 Eh
Sum of electronic and thermal Free Energies -573.725085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8244 -0.0298 0.0079 6.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6039 -81.4812 -64.3617 -0.0205 0.0054 1.4310

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