GENERAL INFO

Title: 000129222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67293
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: -652.384787846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2370 -0.6003 -4.2394 4.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8171 -83.7156 -88.1059 8.8782 -2.0148 -1.9853

JOB |

Energies

Energy Value Units
SCF Done: -652.384745502 Eh
Zero-point correction 0.225823 Eh
Thermal correction to Energy 0.240462 Eh
Thermal correction to Enthalpy 0.241406 Eh
Thermal correction to Gibbs Free Energy 0.180823 Eh
Sum of electronic and zero-point Energies -652.158922 Eh
Sum of electronic and thermal Energies -652.144284 Eh
Sum of electronic and thermal Enthalpies -652.143339 Eh
Sum of electronic and thermal Free Energies -652.203922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1267 -4.2758 0.7289 4.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7961 -87.7598 -83.7736 -1.4424 -8.9525 1.7420

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