GENERAL INFO

Title: 000221662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132672
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: -691.626381985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2701 -0.4345 -0.6064 0.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0736 -82.8224 -94.5943 -3.8007 -3.6374 1.0333

JOB |

Energies

Energy Value Units
SCF Done: -691.626416889 Eh
Zero-point correction 0.255459 Eh
Thermal correction to Energy 0.270359 Eh
Thermal correction to Enthalpy 0.271303 Eh
Thermal correction to Gibbs Free Energy 0.212389 Eh
Sum of electronic and zero-point Energies -691.370958 Eh
Sum of electronic and thermal Energies -691.356058 Eh
Sum of electronic and thermal Enthalpies -691.355114 Eh
Sum of electronic and thermal Free Energies -691.414028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2812 0.5476 0.5003 0.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2578 -82.2433 -94.7846 5.2797 0.7483 -1.2369

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