GENERAL INFO

Title: 000236102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O2
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: -655.785709759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2266 0.9115 1.0865 1.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7165 -92.6708 -89.4478 -0.9064 -1.8254 1.3674

JOB |

Energies

Energy Value Units
SCF Done: -655.785620198 Eh
Zero-point correction 0.277474 Eh
Thermal correction to Energy 0.293635 Eh
Thermal correction to Enthalpy 0.294580 Eh
Thermal correction to Gibbs Free Energy 0.233452 Eh
Sum of electronic and zero-point Energies -655.508147 Eh
Sum of electronic and thermal Energies -655.491985 Eh
Sum of electronic and thermal Enthalpies -655.491041 Eh
Sum of electronic and thermal Free Energies -655.552168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3034 -1.4032 0.0623 1.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7627 -89.5476 -92.6961 0.9802 1.3509 0.9246

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