GENERAL INFO

Title: 000257370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O4
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: -729.954028012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5951 2.9999 -1.9957 3.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5490 -94.4685 -99.6452 4.5064 -4.2309 8.1419

JOB |

Energies

Energy Value Units
SCF Done: -729.954093082 Eh
Zero-point correction 0.276185 Eh
Thermal correction to Energy 0.292662 Eh
Thermal correction to Enthalpy 0.293606 Eh
Thermal correction to Gibbs Free Energy 0.232004 Eh
Sum of electronic and zero-point Energies -729.677909 Eh
Sum of electronic and thermal Energies -729.661431 Eh
Sum of electronic and thermal Enthalpies -729.660487 Eh
Sum of electronic and thermal Free Energies -729.722089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5703 -2.5262 -2.1192 3.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7386 -90.5997 -99.7113 -8.5349 -1.3231 -9.4898

Report data Creative Commons License
This HTML file Creative Commons License