GENERAL INFO

Title: 000291985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O3
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: -652.416929198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5198 -1.8636 0.1050 2.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7888 -82.0829 -84.7590 -1.3165 -9.7663 6.3182

JOB |

Energies

Energy Value Units
SCF Done: -652.416940649 Eh
Zero-point correction 0.226935 Eh
Thermal correction to Energy 0.241390 Eh
Thermal correction to Enthalpy 0.242334 Eh
Thermal correction to Gibbs Free Energy 0.182198 Eh
Sum of electronic and zero-point Energies -652.190006 Eh
Sum of electronic and thermal Energies -652.175551 Eh
Sum of electronic and thermal Enthalpies -652.174607 Eh
Sum of electronic and thermal Free Energies -652.234742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5889 -1.0823 1.4475 2.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0496 -77.6531 -89.1955 -8.4806 -5.9335 -2.1640

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