GENERAL INFO

Title: 000102779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 1
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: -580.549230402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3169 -0.1115 1.2872 1.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4641 -84.3100 -83.9219 -2.2750 -3.9866 -1.6025

JOB |

Energies

Energy Value Units
SCF Done: -580.549250235 Eh
Zero-point correction 0.277156 Eh
Thermal correction to Energy 0.289726 Eh
Thermal correction to Enthalpy 0.290671 Eh
Thermal correction to Gibbs Free Energy 0.237498 Eh
Sum of electronic and zero-point Energies -580.272094 Eh
Sum of electronic and thermal Energies -580.259524 Eh
Sum of electronic and thermal Enthalpies -580.258580 Eh
Sum of electronic and thermal Free Energies -580.311753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3167 0.1225 1.2863 1.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3671 -84.3374 -83.9891 -2.1835 3.9393 1.6360

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