GENERAL INFO

Title: 000188836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -729.667498502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8669 1.4290 -0.7069 1.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0098 -92.1799 -96.8344 -1.3842 4.9418 3.4812

JOB |

Energies

Energy Value Units
SCF Done: -729.667519252 Eh
Zero-point correction 0.259234 Eh
Thermal correction to Energy 0.275426 Eh
Thermal correction to Enthalpy 0.276370 Eh
Thermal correction to Gibbs Free Energy 0.216633 Eh
Sum of electronic and zero-point Energies -729.408285 Eh
Sum of electronic and thermal Energies -729.392093 Eh
Sum of electronic and thermal Enthalpies -729.391149 Eh
Sum of electronic and thermal Free Energies -729.450886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9246 -1.3344 -0.8105 1.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4142 -91.9340 -97.6262 -3.1559 -1.7044 -3.5130

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