GENERAL INFO

Title: 000096938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63874
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: -580.480120847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5334 -5.2571 -0.0910 5.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5879 -103.4435 -83.5312 3.7634 -3.9946 -0.7381

JOB |

Energies

Energy Value Units
SCF Done: -580.480082687 Eh
Zero-point correction 0.269715 Eh
Thermal correction to Energy 0.286442 Eh
Thermal correction to Enthalpy 0.287386 Eh
Thermal correction to Gibbs Free Energy 0.222063 Eh
Sum of electronic and zero-point Energies -580.210367 Eh
Sum of electronic and thermal Energies -580.193641 Eh
Sum of electronic and thermal Enthalpies -580.192697 Eh
Sum of electronic and thermal Free Energies -580.258019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5115 -5.2541 0.2504 5.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7303 -105.5354 -83.4311 3.7136 -4.5448 0.8651

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