GENERAL INFO

Title: 000263811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O
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: -580.624975317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9102 -1.1388 0.5472 1.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7994 -77.3874 -87.7791 -7.4979 1.4396 -2.7242

JOB |

Energies

Energy Value Units
SCF Done: -580.624955939 Eh
Zero-point correction 0.276845 Eh
Thermal correction to Energy 0.290455 Eh
Thermal correction to Enthalpy 0.291399 Eh
Thermal correction to Gibbs Free Energy 0.236967 Eh
Sum of electronic and zero-point Energies -580.348111 Eh
Sum of electronic and thermal Energies -580.334501 Eh
Sum of electronic and thermal Enthalpies -580.333557 Eh
Sum of electronic and thermal Free Energies -580.387989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9292 -1.1186 -0.5568 1.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2886 -77.0730 -87.7790 7.4743 1.3903 2.7085

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