GENERAL INFO

Title: 000093152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59482
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: -611.943055127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3273 0.1395 -0.1485 0.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9670 -76.3941 -74.6885 -7.5847 9.2910 -4.1430

JOB |

Energies

Energy Value Units
SCF Done: -611.943067610 Eh
Zero-point correction 0.174966 Eh
Thermal correction to Energy 0.187547 Eh
Thermal correction to Enthalpy 0.188491 Eh
Thermal correction to Gibbs Free Energy 0.134804 Eh
Sum of electronic and zero-point Energies -611.768101 Eh
Sum of electronic and thermal Energies -611.755521 Eh
Sum of electronic and thermal Enthalpies -611.754577 Eh
Sum of electronic and thermal Free Energies -611.808264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3171 0.2187 -0.0145 0.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1213 -70.1690 -79.7714 12.3772 0.0268 0.0375

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