GENERAL INFO

Title: 000221646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132686
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: -652.408270826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1368 2.4508 -1.7816 3.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0690 -85.4188 -80.7688 -3.7138 -5.6017 1.1497

JOB |

Energies

Energy Value Units
SCF Done: -652.408279103 Eh
Zero-point correction 0.227427 Eh
Thermal correction to Energy 0.241626 Eh
Thermal correction to Enthalpy 0.242570 Eh
Thermal correction to Gibbs Free Energy 0.184405 Eh
Sum of electronic and zero-point Energies -652.180852 Eh
Sum of electronic and thermal Energies -652.166653 Eh
Sum of electronic and thermal Enthalpies -652.165709 Eh
Sum of electronic and thermal Free Energies -652.223874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3195 -2.8679 0.3743 3.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3034 -85.3253 -82.2252 1.9375 6.0540 -1.2090

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