GENERAL INFO

Title: 000117640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89406
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: -652.429138195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5175 -0.4756 -0.0518 0.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9484 -84.5640 -85.3590 12.5846 1.4174 0.0346

JOB |

Energies

Energy Value Units
SCF Done: -652.429167960 Eh
Zero-point correction 0.225608 Eh
Thermal correction to Energy 0.240030 Eh
Thermal correction to Enthalpy 0.240974 Eh
Thermal correction to Gibbs Free Energy 0.184546 Eh
Sum of electronic and zero-point Energies -652.203560 Eh
Sum of electronic and thermal Energies -652.189138 Eh
Sum of electronic and thermal Enthalpies -652.188194 Eh
Sum of electronic and thermal Free Energies -652.244622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5181 0.4780 0.0126 0.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8254 -84.5539 -85.3569 12.6070 -0.0102 -0.0127

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