GENERAL INFO

Title: 000168307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103107
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: -687.146736140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 -1.2535 0.0095 1.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0031 -75.7589 -82.4586 0.0129 -2.6370 0.1352

JOB |

Energies

Energy Value Units
SCF Done: -687.146733154 Eh
Zero-point correction 0.180416 Eh
Thermal correction to Energy 0.194077 Eh
Thermal correction to Enthalpy 0.195021 Eh
Thermal correction to Gibbs Free Energy 0.138050 Eh
Sum of electronic and zero-point Energies -686.966317 Eh
Sum of electronic and thermal Energies -686.952656 Eh
Sum of electronic and thermal Enthalpies -686.951712 Eh
Sum of electronic and thermal Free Energies -687.008684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -1.2534 0.0176 1.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8141 -75.5187 -82.6489 -0.0168 -2.5405 0.0786

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