GENERAL INFO

Title: 000146578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78571
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: -611.914766339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3731 -2.5551 1.8981 3.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1210 -76.8803 -76.6108 -3.4996 5.7650 5.1381

JOB |

Energies

Energy Value Units
SCF Done: -611.914750399 Eh
Zero-point correction 0.176285 Eh
Thermal correction to Energy 0.188522 Eh
Thermal correction to Enthalpy 0.189466 Eh
Thermal correction to Gibbs Free Energy 0.135866 Eh
Sum of electronic and zero-point Energies -611.738465 Eh
Sum of electronic and thermal Energies -611.726228 Eh
Sum of electronic and thermal Enthalpies -611.725284 Eh
Sum of electronic and thermal Free Energies -611.778884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2761 0.1396 -3.1895 3.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7119 -71.7040 -82.2926 -2.2902 -5.2215 -0.5101

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