GENERAL INFO

Title: 000085280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 3
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: -652.441742384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5846 1.7888 0.0720 1.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6720 -84.1282 -86.3112 -1.0845 -0.3163 0.0444

JOB |

Energies

Energy Value Units
SCF Done: -652.441742762 Eh
Zero-point correction 0.227117 Eh
Thermal correction to Energy 0.240604 Eh
Thermal correction to Enthalpy 0.241548 Eh
Thermal correction to Gibbs Free Energy 0.188237 Eh
Sum of electronic and zero-point Energies -652.214626 Eh
Sum of electronic and thermal Energies -652.201139 Eh
Sum of electronic and thermal Enthalpies -652.200195 Eh
Sum of electronic and thermal Free Energies -652.253506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5932 1.7875 0.0023 1.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6056 -83.8743 -86.3152 -1.0100 0.0047 -0.0021

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