GENERAL INFO

Title: 000298911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188491
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: -652.428485238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3106 -0.6963 -0.7667 1.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1132 -73.1099 -88.5957 1.3611 -6.2750 -6.3010

JOB |

Energies

Energy Value Units
SCF Done: -652.428469802 Eh
Zero-point correction 0.226261 Eh
Thermal correction to Energy 0.241065 Eh
Thermal correction to Enthalpy 0.242009 Eh
Thermal correction to Gibbs Free Energy 0.181049 Eh
Sum of electronic and zero-point Energies -652.202209 Eh
Sum of electronic and thermal Energies -652.187405 Eh
Sum of electronic and thermal Enthalpies -652.186461 Eh
Sum of electronic and thermal Free Energies -652.247420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2610 0.6640 -0.8714 1.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8332 -71.5415 -90.1145 2.2317 5.4064 4.4403

Report data Creative Commons License
This HTML file Creative Commons License