GENERAL INFO

Title: 000145629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79210
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: -803.639722825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2588 -0.6605 3.9873 6.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1627 -95.6606 -102.8663 -7.5838 -14.3010 4.8750

JOB |

Energies

Energy Value Units
SCF Done: -803.639715651 Eh
Zero-point correction 0.238697 Eh
Thermal correction to Energy 0.256484 Eh
Thermal correction to Enthalpy 0.257429 Eh
Thermal correction to Gibbs Free Energy 0.190993 Eh
Sum of electronic and zero-point Energies -803.401019 Eh
Sum of electronic and thermal Energies -803.383231 Eh
Sum of electronic and thermal Enthalpies -803.382287 Eh
Sum of electronic and thermal Free Energies -803.448723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1702 -0.2850 -4.1450 6.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3590 -96.9211 -103.9428 7.6514 -14.2427 -3.0553

Report data Creative Commons License
This HTML file Creative Commons License