GENERAL INFO

Title: 000092552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -765.533431100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5097 -2.2339 2.9547 8.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9495 -82.8357 -96.2176 -12.0550 -9.3788 1.5597

JOB |

Energies

Energy Value Units
SCF Done: -765.533447744 Eh
Zero-point correction 0.234181 Eh
Thermal correction to Energy 0.251199 Eh
Thermal correction to Enthalpy 0.252144 Eh
Thermal correction to Gibbs Free Energy 0.187465 Eh
Sum of electronic and zero-point Energies -765.299267 Eh
Sum of electronic and thermal Energies -765.282248 Eh
Sum of electronic and thermal Enthalpies -765.281304 Eh
Sum of electronic and thermal Free Energies -765.345983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4868 -2.7706 2.5266 8.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0530 -83.8117 -97.1809 -12.9949 -10.5001 1.7002

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