GENERAL INFO

Title: 000111370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -619.877642905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5389 -1.8915 0.6939 2.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5321 -87.4301 -94.2072 9.1151 -3.7564 -0.4316

JOB |

Energies

Energy Value Units
SCF Done: -619.877640355 Eh
Zero-point correction 0.304196 Eh
Thermal correction to Energy 0.319219 Eh
Thermal correction to Enthalpy 0.320163 Eh
Thermal correction to Gibbs Free Energy 0.263146 Eh
Sum of electronic and zero-point Energies -619.573445 Eh
Sum of electronic and thermal Energies -619.558421 Eh
Sum of electronic and thermal Enthalpies -619.557477 Eh
Sum of electronic and thermal Free Energies -619.614494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5454 1.8913 -0.6895 2.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6218 -87.5075 -94.2195 -9.1889 3.7497 -0.3882

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