GENERAL INFO

Title: 000223846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O3
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: -654.820505079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3548 1.2017 -1.6467 2.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1729 -85.9405 -90.8582 2.6994 1.8988 -4.0273

JOB |

Energies

Energy Value Units
SCF Done: -654.820472565 Eh
Zero-point correction 0.272715 Eh
Thermal correction to Energy 0.287658 Eh
Thermal correction to Enthalpy 0.288602 Eh
Thermal correction to Gibbs Free Energy 0.226928 Eh
Sum of electronic and zero-point Energies -654.547757 Eh
Sum of electronic and thermal Energies -654.532815 Eh
Sum of electronic and thermal Enthalpies -654.531871 Eh
Sum of electronic and thermal Free Energies -654.593544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3018 -1.6636 -1.1927 2.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9155 -83.9517 -92.8331 1.5789 -2.3138 2.0623

Report data Creative Commons License
This HTML file Creative Commons License