GENERAL INFO

Title: 000149743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82921
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: -611.901750625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0479 -0.5450 -1.4921 1.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5160 -69.9236 -76.7237 1.4141 11.8372 2.2467

JOB |

Energies

Energy Value Units
SCF Done: -611.901739725 Eh
Zero-point correction 0.176544 Eh
Thermal correction to Energy 0.188549 Eh
Thermal correction to Enthalpy 0.189493 Eh
Thermal correction to Gibbs Free Energy 0.137110 Eh
Sum of electronic and zero-point Energies -611.725196 Eh
Sum of electronic and thermal Energies -611.713191 Eh
Sum of electronic and thermal Enthalpies -611.712246 Eh
Sum of electronic and thermal Free Energies -611.764630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0967 -0.2472 1.5352 1.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2542 -70.6838 -76.4847 0.8853 11.7376 -2.2085

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