GENERAL INFO

Title: 000298734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O4
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: -688.288290579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0899 -1.2667 -1.1577 1.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7732 -81.2553 -82.8858 -4.2163 -3.9081 1.7132

JOB |

Energies

Energy Value Units
SCF Done: -688.288264457 Eh
Zero-point correction 0.202806 Eh
Thermal correction to Energy 0.216943 Eh
Thermal correction to Enthalpy 0.217887 Eh
Thermal correction to Gibbs Free Energy 0.160195 Eh
Sum of electronic and zero-point Energies -688.085459 Eh
Sum of electronic and thermal Energies -688.071321 Eh
Sum of electronic and thermal Enthalpies -688.070377 Eh
Sum of electronic and thermal Free Energies -688.128070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1148 -1.7107 0.1132 1.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9989 -79.9822 -83.8899 6.3254 0.3396 0.3605

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