GENERAL INFO

Title: 000072971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45207
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: -652.422669588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8866 2.3936 -0.0527 4.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6491 -80.3379 -85.1781 -5.4099 0.7592 -0.5832

JOB |

Energies

Energy Value Units
SCF Done: -652.422643458 Eh
Zero-point correction 0.227546 Eh
Thermal correction to Energy 0.241822 Eh
Thermal correction to Enthalpy 0.242766 Eh
Thermal correction to Gibbs Free Energy 0.184700 Eh
Sum of electronic and zero-point Energies -652.195097 Eh
Sum of electronic and thermal Energies -652.180822 Eh
Sum of electronic and thermal Enthalpies -652.179878 Eh
Sum of electronic and thermal Free Energies -652.237943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8837 -2.3986 -0.0006 4.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6149 -80.4738 -85.2594 -5.9121 0.0269 -0.0285

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