GENERAL INFO

Title: 000020834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14763
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: -688.336608058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7408 -1.2574 -0.2084 1.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8632 -88.8922 -84.6172 -7.6069 2.5178 -2.3991

JOB |

Energies

Energy Value Units
SCF Done: -688.336593143 Eh
Zero-point correction 0.203467 Eh
Thermal correction to Energy 0.216918 Eh
Thermal correction to Enthalpy 0.217862 Eh
Thermal correction to Gibbs Free Energy 0.163299 Eh
Sum of electronic and zero-point Energies -688.133126 Eh
Sum of electronic and thermal Energies -688.119675 Eh
Sum of electronic and thermal Enthalpies -688.118731 Eh
Sum of electronic and thermal Free Energies -688.173294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8860 -1.1717 -0.1220 1.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6795 -86.9931 -84.6907 -9.8448 1.6950 -2.0413

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