GENERAL INFO

Title: 000169203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102903
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: -611.918966543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9516 -0.1128 -2.2523 2.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0978 -72.8989 -75.7621 -4.0869 9.0721 1.2041

JOB |

Energies

Energy Value Units
SCF Done: -611.918941668 Eh
Zero-point correction 0.176284 Eh
Thermal correction to Energy 0.187379 Eh
Thermal correction to Enthalpy 0.188323 Eh
Thermal correction to Gibbs Free Energy 0.137154 Eh
Sum of electronic and zero-point Energies -611.742658 Eh
Sum of electronic and thermal Energies -611.731563 Eh
Sum of electronic and thermal Enthalpies -611.730619 Eh
Sum of electronic and thermal Free Energies -611.781787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9540 -0.2719 2.2365 2.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9298 -72.7819 -75.9939 3.4188 9.2977 -0.9685

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