GENERAL INFO

Title: 000098081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62175
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: -652.371789465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8253 -2.6104 -0.5648 2.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9882 -76.5686 -87.2164 -4.5503 1.1737 4.8025

JOB |

Energies

Energy Value Units
SCF Done: -652.371794121 Eh
Zero-point correction 0.227970 Eh
Thermal correction to Energy 0.240531 Eh
Thermal correction to Enthalpy 0.241475 Eh
Thermal correction to Gibbs Free Energy 0.188375 Eh
Sum of electronic and zero-point Energies -652.143824 Eh
Sum of electronic and thermal Energies -652.131263 Eh
Sum of electronic and thermal Enthalpies -652.130319 Eh
Sum of electronic and thermal Free Energies -652.183419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7794 2.6144 0.6099 2.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9664 -77.2590 -87.0717 4.6667 -1.1267 4.8587

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