GENERAL INFO

Title: 000119104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89263
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: -803.655210734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5568 0.7042 0.0287 0.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1560 -93.5990 -104.9254 0.5901 -11.9917 -3.8806

JOB |

Energies

Energy Value Units
SCF Done: -803.655224452 Eh
Zero-point correction 0.238969 Eh
Thermal correction to Energy 0.256951 Eh
Thermal correction to Enthalpy 0.257896 Eh
Thermal correction to Gibbs Free Energy 0.189060 Eh
Sum of electronic and zero-point Energies -803.416255 Eh
Sum of electronic and thermal Energies -803.398273 Eh
Sum of electronic and thermal Enthalpies -803.397329 Eh
Sum of electronic and thermal Free Energies -803.466165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6228 0.6249 0.1659 0.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7749 -95.0360 -100.8189 3.4835 -13.7525 4.1943

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