GENERAL INFO

Title: 000140562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -803.694405422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9186 -0.2376 0.3939 1.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8683 -91.1135 -102.1890 3.8472 -6.3016 10.4274

JOB |

Energies

Energy Value Units
SCF Done: -803.694455008 Eh
Zero-point correction 0.242228 Eh
Thermal correction to Energy 0.258844 Eh
Thermal correction to Enthalpy 0.259789 Eh
Thermal correction to Gibbs Free Energy 0.195321 Eh
Sum of electronic and zero-point Energies -803.452227 Eh
Sum of electronic and thermal Energies -803.435611 Eh
Sum of electronic and thermal Enthalpies -803.434666 Eh
Sum of electronic and thermal Free Energies -803.499134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3133 0.9024 -0.3789 1.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7719 -89.3002 -100.9539 2.1104 12.4997 1.2956

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