GENERAL INFO

Title: 000146624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -611.910854690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2305 -2.6446 2.0477 3.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3249 -76.2533 -71.0753 -3.6320 0.6535 3.3629

JOB |

Energies

Energy Value Units
SCF Done: -611.910858984 Eh
Zero-point correction 0.176300 Eh
Thermal correction to Energy 0.188384 Eh
Thermal correction to Enthalpy 0.189328 Eh
Thermal correction to Gibbs Free Energy 0.136481 Eh
Sum of electronic and zero-point Energies -611.734559 Eh
Sum of electronic and thermal Energies -611.722475 Eh
Sum of electronic and thermal Enthalpies -611.721531 Eh
Sum of electronic and thermal Free Energies -611.774378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4425 -1.1974 -3.1002 3.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6948 -72.7891 -75.7092 1.4082 1.4556 -4.4790

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