GENERAL INFO

Title: 000243787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147421
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: -652.410110273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6685 -0.8402 -0.0013 1.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4574 -86.7851 -84.9177 -11.0376 -0.0004 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -652.410099915 Eh
Zero-point correction 0.227210 Eh
Thermal correction to Energy 0.241721 Eh
Thermal correction to Enthalpy 0.242665 Eh
Thermal correction to Gibbs Free Energy 0.184517 Eh
Sum of electronic and zero-point Energies -652.182890 Eh
Sum of electronic and thermal Energies -652.168379 Eh
Sum of electronic and thermal Enthalpies -652.167435 Eh
Sum of electronic and thermal Free Energies -652.225582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6578 -0.8610 0.0001 1.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8594 -87.0802 -84.9176 -10.5784 -0.0002 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License