GENERAL INFO

Title: 000181659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106021
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: -687.123689039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7412 -1.7354 1.5197 2.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7614 -83.4521 -79.4444 3.5079 -1.3094 2.4590

JOB |

Energies

Energy Value Units
SCF Done: -687.123653049 Eh
Zero-point correction 0.181384 Eh
Thermal correction to Energy 0.193644 Eh
Thermal correction to Enthalpy 0.194588 Eh
Thermal correction to Gibbs Free Energy 0.140158 Eh
Sum of electronic and zero-point Energies -686.942269 Eh
Sum of electronic and thermal Energies -686.930009 Eh
Sum of electronic and thermal Enthalpies -686.929065 Eh
Sum of electronic and thermal Free Energies -686.983495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7840 -1.1804 -1.9654 2.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7444 -78.5306 -84.2296 1.0155 3.6799 -1.4331

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