GENERAL INFO

Title: 000296850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O4
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: -651.469412296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9747 -1.3573 -1.4302 2.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8522 -78.6486 -80.0663 6.0215 -3.2913 1.5694

JOB |

Energies

Energy Value Units
SCF Done: -651.469400931 Eh
Zero-point correction 0.221728 Eh
Thermal correction to Energy 0.235228 Eh
Thermal correction to Enthalpy 0.236172 Eh
Thermal correction to Gibbs Free Energy 0.178913 Eh
Sum of electronic and zero-point Energies -651.247673 Eh
Sum of electronic and thermal Energies -651.234173 Eh
Sum of electronic and thermal Enthalpies -651.233229 Eh
Sum of electronic and thermal Free Energies -651.290488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9418 1.1846 1.5960 2.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6879 -79.1837 -79.7266 -6.1273 2.5190 1.7326

Report data Creative Commons License
This HTML file Creative Commons License