GENERAL INFO

Title: 000278602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O4
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: -726.388271688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2695 -0.9924 2.3411 2.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3545 -79.3486 -89.8760 -2.5003 5.8504 4.4462

JOB |

Energies

Energy Value Units
SCF Done: -726.388261692 Eh
Zero-point correction 0.209493 Eh
Thermal correction to Energy 0.224034 Eh
Thermal correction to Enthalpy 0.224978 Eh
Thermal correction to Gibbs Free Energy 0.164465 Eh
Sum of electronic and zero-point Energies -726.178768 Eh
Sum of electronic and thermal Energies -726.164228 Eh
Sum of electronic and thermal Enthalpies -726.163284 Eh
Sum of electronic and thermal Free Energies -726.223796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9785 -1.5155 -2.1962 2.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6753 -81.9251 -88.5624 3.4775 3.9895 -6.5769

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