GENERAL INFO

Title: 000231824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O4
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: -804.710534486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 -0.0512 -2.5223 2.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4869 -96.0604 -102.0561 -0.5732 -0.0205 -0.1230

JOB |

Energies

Energy Value Units
SCF Done: -804.710533629 Eh
Zero-point correction 0.257103 Eh
Thermal correction to Energy 0.277245 Eh
Thermal correction to Enthalpy 0.278189 Eh
Thermal correction to Gibbs Free Energy 0.205918 Eh
Sum of electronic and zero-point Energies -804.453431 Eh
Sum of electronic and thermal Energies -804.433289 Eh
Sum of electronic and thermal Enthalpies -804.432345 Eh
Sum of electronic and thermal Free Energies -804.504615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0030 2.5234 2.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8464 -95.6964 -103.1012 2.5442 -0.0050 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License