GENERAL INFO

Title: 000239892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O3
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: -730.872996270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9427 0.9575 -0.9385 2.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4739 -91.3196 -98.6247 3.4215 4.5806 -3.9917

JOB |

Energies

Energy Value Units
SCF Done: -730.872954025 Eh
Zero-point correction 0.283373 Eh
Thermal correction to Energy 0.299382 Eh
Thermal correction to Enthalpy 0.300326 Eh
Thermal correction to Gibbs Free Energy 0.240019 Eh
Sum of electronic and zero-point Energies -730.589581 Eh
Sum of electronic and thermal Energies -730.573572 Eh
Sum of electronic and thermal Enthalpies -730.572628 Eh
Sum of electronic and thermal Free Energies -730.632935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9510 1.1771 0.6157 2.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9377 -89.8412 -100.2749 -1.5352 5.3474 1.2276

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