GENERAL INFO

Title: 000247981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150866
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: -652.412746226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7966 1.8749 1.3884 2.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1787 -76.6446 -82.5472 1.0311 1.2160 -1.4825

JOB |

Energies

Energy Value Units
SCF Done: -652.412711208 Eh
Zero-point correction 0.227230 Eh
Thermal correction to Energy 0.241535 Eh
Thermal correction to Enthalpy 0.242479 Eh
Thermal correction to Gibbs Free Energy 0.184185 Eh
Sum of electronic and zero-point Energies -652.185481 Eh
Sum of electronic and thermal Energies -652.171177 Eh
Sum of electronic and thermal Enthalpies -652.170232 Eh
Sum of electronic and thermal Free Energies -652.228527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5339 2.1928 1.2281 2.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4509 -77.1292 -82.1827 1.3394 1.4946 -2.1359

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