GENERAL INFO

Title: 000010728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6417
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: -726.375370445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0664 1.5544 -1.1925 2.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3450 -76.2256 -94.6582 -2.1881 3.4166 3.9319

JOB |

Energies

Energy Value Units
SCF Done: -726.375355268 Eh
Zero-point correction 0.207553 Eh
Thermal correction to Energy 0.222689 Eh
Thermal correction to Enthalpy 0.223633 Eh
Thermal correction to Gibbs Free Energy 0.164024 Eh
Sum of electronic and zero-point Energies -726.167802 Eh
Sum of electronic and thermal Energies -726.152666 Eh
Sum of electronic and thermal Enthalpies -726.151722 Eh
Sum of electronic and thermal Free Energies -726.211332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0947 1.4863 -1.2527 2.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4656 -75.5429 -94.6765 -2.2807 2.6495 3.2680

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