GENERAL INFO

Title: 000074612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -688.280027807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0994 -0.3044 1.1913 2.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7092 -78.5060 -85.7215 -3.1137 -0.5787 1.1153

JOB |

Energies

Energy Value Units
SCF Done: -688.280020964 Eh
Zero-point correction 0.202055 Eh
Thermal correction to Energy 0.216573 Eh
Thermal correction to Enthalpy 0.217517 Eh
Thermal correction to Gibbs Free Energy 0.158329 Eh
Sum of electronic and zero-point Energies -688.077966 Eh
Sum of electronic and thermal Energies -688.063448 Eh
Sum of electronic and thermal Enthalpies -688.062504 Eh
Sum of electronic and thermal Free Energies -688.121692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1280 0.4014 1.1088 2.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9097 -78.9200 -85.3304 -2.6753 1.4168 -1.9344

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