GENERAL INFO

Title: 000134523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74383
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: -652.361255339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4765 -6.0102 0.0561 6.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7679 -100.4543 -83.0922 2.4060 -1.2837 -1.1293

JOB |

Energies

Energy Value Units
SCF Done: -652.361276211 Eh
Zero-point correction 0.225012 Eh
Thermal correction to Energy 0.239596 Eh
Thermal correction to Enthalpy 0.240540 Eh
Thermal correction to Gibbs Free Energy 0.184279 Eh
Sum of electronic and zero-point Energies -652.136264 Eh
Sum of electronic and thermal Energies -652.121680 Eh
Sum of electronic and thermal Enthalpies -652.120736 Eh
Sum of electronic and thermal Free Energies -652.176997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5160 -5.9940 0.0016 6.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3723 -101.5052 -83.1544 2.3430 -0.0588 -0.0130

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