GENERAL INFO

Title: 000095396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -730.908903103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5273 2.5575 0.6329 3.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6557 -96.6526 -98.9289 -0.8309 -6.9138 -1.8980

JOB |

Energies

Energy Value Units
SCF Done: -730.908851332 Eh
Zero-point correction 0.282879 Eh
Thermal correction to Energy 0.299867 Eh
Thermal correction to Enthalpy 0.300812 Eh
Thermal correction to Gibbs Free Energy 0.235280 Eh
Sum of electronic and zero-point Energies -730.625973 Eh
Sum of electronic and thermal Energies -730.608984 Eh
Sum of electronic and thermal Enthalpies -730.608040 Eh
Sum of electronic and thermal Free Energies -730.673572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6089 -2.5469 0.1980 3.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5748 -97.2141 -98.4264 -2.9430 6.3055 1.8883

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