GENERAL INFO

Title: 000107631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84850
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: -580.571862665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4471 -2.5774 1.0010 5.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9068 -87.2487 -85.8479 -12.5997 3.6124 3.1455

JOB |

Energies

Energy Value Units
SCF Done: -580.571879869 Eh
Zero-point correction 0.271457 Eh
Thermal correction to Energy 0.286887 Eh
Thermal correction to Enthalpy 0.287831 Eh
Thermal correction to Gibbs Free Energy 0.229748 Eh
Sum of electronic and zero-point Energies -580.300423 Eh
Sum of electronic and thermal Energies -580.284993 Eh
Sum of electronic and thermal Enthalpies -580.284049 Eh
Sum of electronic and thermal Free Energies -580.342132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3967 2.5566 1.2484 5.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7153 -87.1413 -86.3924 -12.4299 -4.2578 -3.6604

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