GENERAL INFO

Title: 000089971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 4
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: -726.378837575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1513 -1.0781 -0.0228 1.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0022 -80.6140 -87.9052 -8.8583 -0.1606 0.1321

JOB |

Energies

Energy Value Units
SCF Done: -726.378837950 Eh
Zero-point correction 0.207926 Eh
Thermal correction to Energy 0.223431 Eh
Thermal correction to Enthalpy 0.224376 Eh
Thermal correction to Gibbs Free Energy 0.163856 Eh
Sum of electronic and zero-point Energies -726.170912 Eh
Sum of electronic and thermal Energies -726.155407 Eh
Sum of electronic and thermal Enthalpies -726.154462 Eh
Sum of electronic and thermal Free Energies -726.214982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1517 1.0778 -0.0097 1.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9631 -80.5088 -87.9055 -8.9344 -0.0553 -0.0099

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