GENERAL INFO

Title: 000224831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O4
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: -803.625917748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6844 2.2386 -0.1643 2.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6257 -101.3543 -100.9081 -17.6562 -2.3831 1.1088

JOB |

Energies

Energy Value Units
SCF Done: -803.625879559 Eh
Zero-point correction 0.243128 Eh
Thermal correction to Energy 0.258551 Eh
Thermal correction to Enthalpy 0.259495 Eh
Thermal correction to Gibbs Free Energy 0.200069 Eh
Sum of electronic and zero-point Energies -803.382752 Eh
Sum of electronic and thermal Energies -803.367328 Eh
Sum of electronic and thermal Enthalpies -803.366384 Eh
Sum of electronic and thermal Free Energies -803.425810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3359 -2.2956 0.3499 2.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2556 -95.3139 -101.0167 21.0134 -0.0970 0.0329

Report data Creative Commons License
This HTML file Creative Commons License