GENERAL INFO

Title: 000095459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60947
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: -687.134015357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3815 1.0047 -0.6551 1.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2872 -76.8358 -81.9954 6.4913 2.6154 -0.2618

JOB |

Energies

Energy Value Units
SCF Done: -687.133973141 Eh
Zero-point correction 0.181368 Eh
Thermal correction to Energy 0.194434 Eh
Thermal correction to Enthalpy 0.195379 Eh
Thermal correction to Gibbs Free Energy 0.139092 Eh
Sum of electronic and zero-point Energies -686.952605 Eh
Sum of electronic and thermal Energies -686.939539 Eh
Sum of electronic and thermal Enthalpies -686.938595 Eh
Sum of electronic and thermal Free Energies -686.994881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2637 -0.7712 1.0752 1.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4268 -77.8434 -81.1470 -7.0684 -1.0899 -1.1351

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