GENERAL INFO

Title: 000263730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167468
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: -580.604410208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3500 0.3233 1.2878 1.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2602 -85.5205 -81.9107 -5.0338 -3.1112 -3.3689

JOB |

Energies

Energy Value Units
SCF Done: -580.604398452 Eh
Zero-point correction 0.277430 Eh
Thermal correction to Energy 0.290876 Eh
Thermal correction to Enthalpy 0.291820 Eh
Thermal correction to Gibbs Free Energy 0.235327 Eh
Sum of electronic and zero-point Energies -580.326968 Eh
Sum of electronic and thermal Energies -580.313523 Eh
Sum of electronic and thermal Enthalpies -580.312579 Eh
Sum of electronic and thermal Free Energies -580.369072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2534 -0.7233 1.1389 1.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0739 -89.0502 -80.3479 -4.0610 0.9176 1.9077

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