GENERAL INFO

Title: 000251152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155249
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: -652.394730650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5285 0.3180 3.0412 3.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8162 -73.3239 -83.8527 -1.4468 -3.1682 -4.6586

JOB |

Energies

Energy Value Units
SCF Done: -652.394758639 Eh
Zero-point correction 0.226085 Eh
Thermal correction to Energy 0.240927 Eh
Thermal correction to Enthalpy 0.241871 Eh
Thermal correction to Gibbs Free Energy 0.180632 Eh
Sum of electronic and zero-point Energies -652.168674 Eh
Sum of electronic and thermal Energies -652.153832 Eh
Sum of electronic and thermal Enthalpies -652.152888 Eh
Sum of electronic and thermal Free Energies -652.214126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4140 -2.2698 2.5227 3.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6965 -79.2514 -80.9803 2.2993 -4.2084 4.5599

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