GENERAL INFO

Title: 000227869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O3
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: -691.645922126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4948 2.3325 -1.5978 3.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6291 -88.3176 -89.1962 3.8731 -0.8212 2.5361

JOB |

Energies

Energy Value Units
SCF Done: -691.645872156 Eh
Zero-point correction 0.254965 Eh
Thermal correction to Energy 0.270734 Eh
Thermal correction to Enthalpy 0.271678 Eh
Thermal correction to Gibbs Free Energy 0.205761 Eh
Sum of electronic and zero-point Energies -691.390907 Eh
Sum of electronic and thermal Energies -691.375138 Eh
Sum of electronic and thermal Enthalpies -691.374194 Eh
Sum of electronic and thermal Free Energies -691.440111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4183 -2.4310 -1.5189 3.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6787 -90.1565 -86.0352 -2.1576 -3.1999 -0.7173

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