GENERAL INFO

Title: 000222463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O4
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: -727.507023394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1136 1.3733 2.2605 2.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3964 -76.7152 -92.0575 1.4537 1.3192 0.3639

JOB |

Energies

Energy Value Units
SCF Done: -727.507024478 Eh
Zero-point correction 0.225519 Eh
Thermal correction to Energy 0.242889 Eh
Thermal correction to Enthalpy 0.243833 Eh
Thermal correction to Gibbs Free Energy 0.177755 Eh
Sum of electronic and zero-point Energies -727.281505 Eh
Sum of electronic and thermal Energies -727.264135 Eh
Sum of electronic and thermal Enthalpies -727.263191 Eh
Sum of electronic and thermal Free Energies -727.329270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0800 -1.3686 -2.2795 2.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3804 -76.7618 -92.1233 -1.1333 -1.3782 0.5273

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