GENERAL INFO

Title: 000227989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O4
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: -727.442949352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2094 -0.1695 0.0085 1.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3874 -65.6725 -97.3683 -4.3063 -7.0252 1.1396

JOB |

Energies

Energy Value Units
SCF Done: -727.442922864 Eh
Zero-point correction 0.230007 Eh
Thermal correction to Energy 0.245239 Eh
Thermal correction to Enthalpy 0.246183 Eh
Thermal correction to Gibbs Free Energy 0.186324 Eh
Sum of electronic and zero-point Energies -727.212916 Eh
Sum of electronic and thermal Energies -727.197684 Eh
Sum of electronic and thermal Enthalpies -727.196740 Eh
Sum of electronic and thermal Free Energies -727.256599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1417 0.4267 -0.0820 1.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2692 -71.1691 -98.0695 5.5628 -4.4934 3.1863

Report data Creative Commons License
This HTML file Creative Commons License