GENERAL INFO

Title: 000171270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108035
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: -652.407070069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5830 0.5030 3.1753 3.2673

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2798 -75.6546 -92.2613 0.2647 -4.8696 -1.1342

JOB |

Energies

Energy Value Units
SCF Done: -652.407054251 Eh
Zero-point correction 0.224577 Eh
Thermal correction to Energy 0.239408 Eh
Thermal correction to Enthalpy 0.240352 Eh
Thermal correction to Gibbs Free Energy 0.180743 Eh
Sum of electronic and zero-point Energies -652.182478 Eh
Sum of electronic and thermal Energies -652.167646 Eh
Sum of electronic and thermal Enthalpies -652.166702 Eh
Sum of electronic and thermal Free Energies -652.226312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5422 -0.3448 3.2035 3.2673

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0537 -75.6308 -92.7862 0.3382 4.3193 0.4110

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