GENERAL INFO

Title: 000158982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -653.558234844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7029 3.5763 -1.1255 4.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5948 -78.0436 -86.3718 -6.3635 -0.0375 4.5787

JOB |

Energies

Energy Value Units
SCF Done: -653.558211731 Eh
Zero-point correction 0.247557 Eh
Thermal correction to Energy 0.263098 Eh
Thermal correction to Enthalpy 0.264042 Eh
Thermal correction to Gibbs Free Energy 0.204873 Eh
Sum of electronic and zero-point Energies -653.310655 Eh
Sum of electronic and thermal Energies -653.295114 Eh
Sum of electronic and thermal Enthalpies -653.294170 Eh
Sum of electronic and thermal Free Energies -653.353339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4186 -3.5874 1.4402 4.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8670 -77.9933 -86.8236 5.7040 0.6867 4.0816

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