GENERAL INFO

Title: 000088452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 3
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: -651.202549189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4399 -0.0556 2.5750 5.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7238 -73.3687 -81.7614 -1.6934 -14.4581 -0.3631

JOB |

Energies

Energy Value Units
SCF Done: -651.202556551 Eh
Zero-point correction 0.203804 Eh
Thermal correction to Energy 0.217663 Eh
Thermal correction to Enthalpy 0.218607 Eh
Thermal correction to Gibbs Free Energy 0.159680 Eh
Sum of electronic and zero-point Energies -650.998752 Eh
Sum of electronic and thermal Energies -650.984894 Eh
Sum of electronic and thermal Enthalpies -650.983950 Eh
Sum of electronic and thermal Free Energies -651.042877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5068 0.1772 2.4505 5.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6338 -73.3983 -81.2977 -2.4304 -13.4413 -0.8982

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