GENERAL INFO

Title: 000089741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 3
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: -652.402938787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2635 -1.4227 -2.3847 3.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8448 -69.2152 -86.4402 -6.4300 6.8908 4.3569

JOB |

Energies

Energy Value Units
SCF Done: -652.402943881 Eh
Zero-point correction 0.226351 Eh
Thermal correction to Energy 0.241122 Eh
Thermal correction to Enthalpy 0.242066 Eh
Thermal correction to Gibbs Free Energy 0.180464 Eh
Sum of electronic and zero-point Energies -652.176593 Eh
Sum of electronic and thermal Energies -652.161822 Eh
Sum of electronic and thermal Enthalpies -652.160878 Eh
Sum of electronic and thermal Free Energies -652.222480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2508 1.5343 2.3214 3.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5928 -69.0752 -86.9917 6.1008 -7.1325 3.3908

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