GENERAL INFO

Title: 000244561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149133
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: -803.618190706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5290 -0.9985 1.0713 1.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5278 -93.0154 -101.6676 2.9360 -4.8368 4.6367

JOB |

Energies

Energy Value Units
SCF Done: -803.618159557 Eh
Zero-point correction 0.242858 Eh
Thermal correction to Energy 0.258124 Eh
Thermal correction to Enthalpy 0.259068 Eh
Thermal correction to Gibbs Free Energy 0.196941 Eh
Sum of electronic and zero-point Energies -803.375302 Eh
Sum of electronic and thermal Energies -803.360036 Eh
Sum of electronic and thermal Enthalpies -803.359092 Eh
Sum of electronic and thermal Free Energies -803.421219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3961 -0.7621 -1.2991 1.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8405 -91.9070 -103.3225 -1.2074 -4.4415 -2.7665

Report data Creative Commons License
This HTML file Creative Commons License