GENERAL INFO

Title: 000275621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O3
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: -652.414914575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0773 -1.9123 -2.2848 3.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1427 -74.2516 -84.0747 5.3920 -1.8122 -0.8818

JOB |

Energies

Energy Value Units
SCF Done: -652.414885717 Eh
Zero-point correction 0.227370 Eh
Thermal correction to Energy 0.241548 Eh
Thermal correction to Enthalpy 0.242492 Eh
Thermal correction to Gibbs Free Energy 0.182914 Eh
Sum of electronic and zero-point Energies -652.187516 Eh
Sum of electronic and thermal Energies -652.173338 Eh
Sum of electronic and thermal Enthalpies -652.172394 Eh
Sum of electronic and thermal Free Energies -652.231971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1717 1.5356 -2.5115 3.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7702 -74.1822 -84.0070 5.2629 1.4908 -0.3504

Report data Creative Commons License
This HTML file Creative Commons License