GENERAL INFO

Title: 000036100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24011
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: -580.627371971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5683 0.5451 1.0845 1.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5791 -79.2454 -88.3256 -4.0007 1.6923 -2.5597

JOB |

Energies

Energy Value Units
SCF Done: -580.627379459 Eh
Zero-point correction 0.275746 Eh
Thermal correction to Energy 0.290118 Eh
Thermal correction to Enthalpy 0.291062 Eh
Thermal correction to Gibbs Free Energy 0.234968 Eh
Sum of electronic and zero-point Energies -580.351633 Eh
Sum of electronic and thermal Energies -580.337262 Eh
Sum of electronic and thermal Enthalpies -580.336318 Eh
Sum of electronic and thermal Free Energies -580.392411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5776 0.4961 -1.0945 1.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0336 -78.9991 -88.2820 4.1255 1.6485 2.6524

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