GENERAL INFO

Title: 000066747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39163
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: -573.902976709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0313 -0.1518 -0.0201 0.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1407 -76.7677 -69.0070 7.9015 0.7631 0.6960

JOB |

Energies

Energy Value Units
SCF Done: -573.902979681 Eh
Zero-point correction 0.171853 Eh
Thermal correction to Energy 0.183347 Eh
Thermal correction to Enthalpy 0.184291 Eh
Thermal correction to Gibbs Free Energy 0.132435 Eh
Sum of electronic and zero-point Energies -573.731127 Eh
Sum of electronic and thermal Energies -573.719633 Eh
Sum of electronic and thermal Enthalpies -573.718689 Eh
Sum of electronic and thermal Free Energies -573.770544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0329 -0.1515 -0.0203 0.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3263 -76.5901 -69.0177 8.2165 0.6250 0.6417

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