GENERAL INFO

Title: 000113723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -727.541684561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9799 0.2933 1.6774 2.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4298 -86.6723 -92.7845 6.7478 -8.9548 -1.4387

JOB |

Energies

Energy Value Units
SCF Done: -727.541689920 Eh
Zero-point correction 0.230602 Eh
Thermal correction to Energy 0.246198 Eh
Thermal correction to Enthalpy 0.247142 Eh
Thermal correction to Gibbs Free Energy 0.184391 Eh
Sum of electronic and zero-point Energies -727.311088 Eh
Sum of electronic and thermal Energies -727.295492 Eh
Sum of electronic and thermal Enthalpies -727.294548 Eh
Sum of electronic and thermal Free Energies -727.357299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0040 -0.0930 -1.6720 2.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8144 -86.4427 -92.8901 -8.5565 -7.0812 0.0440

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