GENERAL INFO

Title: 000014127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9527
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: -730.923816885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5145 -0.8050 0.0415 0.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0224 -104.0200 -97.9883 4.9233 0.5613 0.3964

JOB |

Energies

Energy Value Units
SCF Done: -730.923786168 Eh
Zero-point correction 0.282886 Eh
Thermal correction to Energy 0.300144 Eh
Thermal correction to Enthalpy 0.301088 Eh
Thermal correction to Gibbs Free Energy 0.235066 Eh
Sum of electronic and zero-point Energies -730.640900 Eh
Sum of electronic and thermal Energies -730.623643 Eh
Sum of electronic and thermal Enthalpies -730.622698 Eh
Sum of electronic and thermal Free Energies -730.688720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5105 -0.8083 -0.0213 0.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7409 -104.1201 -97.9625 -4.5521 0.8536 -0.2066

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