GENERAL INFO

Title: 000289533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183331
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: -730.868818327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8249 -2.7018 -1.5038 4.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0020 -96.8309 -98.3812 1.0177 -2.3911 -0.5673

JOB |

Energies

Energy Value Units
SCF Done: -730.868820929 Eh
Zero-point correction 0.285832 Eh
Thermal correction to Energy 0.300535 Eh
Thermal correction to Enthalpy 0.301479 Eh
Thermal correction to Gibbs Free Energy 0.243278 Eh
Sum of electronic and zero-point Energies -730.582989 Eh
Sum of electronic and thermal Energies -730.568286 Eh
Sum of electronic and thermal Enthalpies -730.567342 Eh
Sum of electronic and thermal Free Energies -730.625543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8443 -2.7402 1.3934 4.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3321 -96.8314 -98.3245 -1.1345 -2.3313 0.5981

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