GENERAL INFO

Title: 000159036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 O 4
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: -687.080078370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1796 2.1932 1.3821 2.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0050 -74.5767 -79.0351 13.2299 -4.2551 0.5397

JOB |

Energies

Energy Value Units
SCF Done: -687.080072651 Eh
Zero-point correction 0.181906 Eh
Thermal correction to Energy 0.194347 Eh
Thermal correction to Enthalpy 0.195292 Eh
Thermal correction to Gibbs Free Energy 0.143222 Eh
Sum of electronic and zero-point Energies -686.898167 Eh
Sum of electronic and thermal Energies -686.885725 Eh
Sum of electronic and thermal Enthalpies -686.884781 Eh
Sum of electronic and thermal Free Energies -686.936850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0855 2.1726 1.4877 2.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2694 -74.8243 -78.7487 13.7271 -2.0181 -0.1398

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