GENERAL INFO

Title: 000081391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49991
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: -687.095211270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1142 2.1354 0.0010 2.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7549 -82.5860 -81.4346 -3.9028 0.0016 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -687.095209143 Eh
Zero-point correction 0.181534 Eh
Thermal correction to Energy 0.194487 Eh
Thermal correction to Enthalpy 0.195431 Eh
Thermal correction to Gibbs Free Energy 0.139908 Eh
Sum of electronic and zero-point Energies -686.913675 Eh
Sum of electronic and thermal Energies -686.900722 Eh
Sum of electronic and thermal Enthalpies -686.899778 Eh
Sum of electronic and thermal Free Energies -686.955302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0965 -2.1445 0.0010 2.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5071 -82.9659 -81.4345 -3.6556 -0.0017 -0.0007

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