GENERAL INFO

Title: 000168111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103140
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: -652.406746342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8230 0.1664 3.2350 3.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0195 -76.1807 -92.3316 -0.2960 -5.3633 -0.8384

JOB |

Energies

Energy Value Units
SCF Done: -652.406757919 Eh
Zero-point correction 0.224644 Eh
Thermal correction to Energy 0.239448 Eh
Thermal correction to Enthalpy 0.240392 Eh
Thermal correction to Gibbs Free Energy 0.180566 Eh
Sum of electronic and zero-point Energies -652.182114 Eh
Sum of electronic and thermal Energies -652.167310 Eh
Sum of electronic and thermal Enthalpies -652.166366 Eh
Sum of electronic and thermal Free Energies -652.226192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7938 0.0493 3.2461 3.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8399 -76.1414 -92.8248 -0.0938 -5.0122 -0.2647

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