GENERAL INFO

Title: 000075318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49165
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: -687.128973255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4350 -0.2804 2.5228 2.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8016 -71.2464 -89.1269 -3.7775 4.2524 -1.5937

JOB |

Energies

Energy Value Units
SCF Done: -687.128943639 Eh
Zero-point correction 0.180833 Eh
Thermal correction to Energy 0.194291 Eh
Thermal correction to Enthalpy 0.195235 Eh
Thermal correction to Gibbs Free Energy 0.139070 Eh
Sum of electronic and zero-point Energies -686.948111 Eh
Sum of electronic and thermal Energies -686.934653 Eh
Sum of electronic and thermal Enthalpies -686.933709 Eh
Sum of electronic and thermal Free Energies -686.989874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3149 1.2961 -2.2564 2.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3126 -73.2806 -88.5032 3.6958 -2.2395 4.7838

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