GENERAL INFO

Title: 000231041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140395
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: -655.756564160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8450 -0.4898 1.8399 2.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0235 -85.5195 -94.0419 1.9375 5.9303 1.4836

JOB |

Energies

Energy Value Units
SCF Done: -655.756484820 Eh
Zero-point correction 0.281764 Eh
Thermal correction to Energy 0.294678 Eh
Thermal correction to Enthalpy 0.295623 Eh
Thermal correction to Gibbs Free Energy 0.241934 Eh
Sum of electronic and zero-point Energies -655.474721 Eh
Sum of electronic and thermal Energies -655.461806 Eh
Sum of electronic and thermal Enthalpies -655.460862 Eh
Sum of electronic and thermal Free Energies -655.514551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0921 -0.4036 -1.7276 2.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7825 -86.7370 -92.8385 -1.7540 6.6997 -0.4955

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