GENERAL INFO

Title: 000169539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102783
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: -687.107416078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2425 -3.8413 3.0672 5.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8753 -92.2594 -82.2203 2.6266 -3.3013 -1.0043

JOB |

Energies

Energy Value Units
SCF Done: -687.107461970 Eh
Zero-point correction 0.181824 Eh
Thermal correction to Energy 0.194286 Eh
Thermal correction to Enthalpy 0.195231 Eh
Thermal correction to Gibbs Free Energy 0.143583 Eh
Sum of electronic and zero-point Energies -686.925638 Eh
Sum of electronic and thermal Energies -686.913176 Eh
Sum of electronic and thermal Enthalpies -686.912231 Eh
Sum of electronic and thermal Free Energies -686.963879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9084 -4.2066 2.9197 5.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8715 -92.6186 -82.3413 -0.0428 -2.9266 -1.0374

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