GENERAL INFO

Title: 000015781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 3
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: -652.379420542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9349 -3.1579 -0.1443 3.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7603 -68.2712 -84.9044 -1.9314 -0.1899 -0.2223

JOB |

Energies

Energy Value Units
SCF Done: -652.379413576 Eh
Zero-point correction 0.226059 Eh
Thermal correction to Energy 0.240807 Eh
Thermal correction to Enthalpy 0.241752 Eh
Thermal correction to Gibbs Free Energy 0.184042 Eh
Sum of electronic and zero-point Energies -652.153354 Eh
Sum of electronic and thermal Energies -652.138606 Eh
Sum of electronic and thermal Enthalpies -652.137662 Eh
Sum of electronic and thermal Free Energies -652.195372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8816 -3.1933 -0.0031 3.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6196 -68.2154 -84.8779 2.1318 0.0464 -0.0204

Report data Creative Commons License
This HTML file Creative Commons License