GENERAL INFO

Title: 000116427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89842
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: -688.265136399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3620 0.0758 -2.2496 5.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5060 -75.4181 -74.6213 1.2245 -1.7186 1.8563

JOB |

Energies

Energy Value Units
SCF Done: -688.265126886 Eh
Zero-point correction 0.202499 Eh
Thermal correction to Energy 0.216715 Eh
Thermal correction to Enthalpy 0.217659 Eh
Thermal correction to Gibbs Free Energy 0.160433 Eh
Sum of electronic and zero-point Energies -688.062627 Eh
Sum of electronic and thermal Energies -688.048412 Eh
Sum of electronic and thermal Enthalpies -688.047468 Eh
Sum of electronic and thermal Free Energies -688.104694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4362 2.0044 0.5022 5.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4732 -73.7446 -76.2192 0.5879 1.3909 -1.5170

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