GENERAL INFO

Title: 000137419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71033
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: -688.267711807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2258 2.1537 1.9078 3.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3132 -65.8865 -89.9887 5.0108 0.3549 -5.5856

JOB |

Energies

Energy Value Units
SCF Done: -688.267697043 Eh
Zero-point correction 0.201811 Eh
Thermal correction to Energy 0.216642 Eh
Thermal correction to Enthalpy 0.217586 Eh
Thermal correction to Gibbs Free Energy 0.157475 Eh
Sum of electronic and zero-point Energies -688.065886 Eh
Sum of electronic and thermal Energies -688.051055 Eh
Sum of electronic and thermal Enthalpies -688.050111 Eh
Sum of electronic and thermal Free Energies -688.110222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0684 -2.4702 -1.9167 3.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8611 -68.9275 -90.1277 0.3246 0.0590 -4.6959

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