GENERAL INFO

Title: 000275629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173572
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: -655.774566697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1420 -1.8739 0.6265 1.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6491 -91.3354 -93.3418 5.6936 1.2191 4.8410

JOB |

Energies

Energy Value Units
SCF Done: -655.774590811 Eh
Zero-point correction 0.278535 Eh
Thermal correction to Energy 0.294790 Eh
Thermal correction to Enthalpy 0.295735 Eh
Thermal correction to Gibbs Free Energy 0.233476 Eh
Sum of electronic and zero-point Energies -655.496056 Eh
Sum of electronic and thermal Energies -655.479800 Eh
Sum of electronic and thermal Enthalpies -655.478856 Eh
Sum of electronic and thermal Free Energies -655.541115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3807 -1.8327 -0.6478 1.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0919 -89.9529 -93.6221 -7.0745 0.2523 -4.9436

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