GENERAL INFO

Title: 000109222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85476
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: -730.838606600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3292 -1.8891 0.3290 1.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2079 -88.0129 -94.2555 3.9352 -0.4965 1.8202

JOB |

Energies

Energy Value Units
SCF Done: -730.838606924 Eh
Zero-point correction 0.279693 Eh
Thermal correction to Energy 0.297631 Eh
Thermal correction to Enthalpy 0.298575 Eh
Thermal correction to Gibbs Free Energy 0.231887 Eh
Sum of electronic and zero-point Energies -730.558914 Eh
Sum of electronic and thermal Energies -730.540976 Eh
Sum of electronic and thermal Enthalpies -730.540032 Eh
Sum of electronic and thermal Free Energies -730.606720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3305 -1.8883 -0.3316 1.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1722 -87.9224 -94.3136 -3.7289 -0.5475 -2.0222

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