GENERAL INFO

Title: 000157305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 2
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: -655.749449751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0138 -0.7164 -1.3956 1.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9545 -89.0695 -91.4961 -5.7061 -5.3402 -0.9038

JOB |

Energies

Energy Value Units
SCF Done: -655.749400500 Eh
Zero-point correction 0.282732 Eh
Thermal correction to Energy 0.296102 Eh
Thermal correction to Enthalpy 0.297046 Eh
Thermal correction to Gibbs Free Energy 0.241724 Eh
Sum of electronic and zero-point Energies -655.466668 Eh
Sum of electronic and thermal Energies -655.453299 Eh
Sum of electronic and thermal Enthalpies -655.452354 Eh
Sum of electronic and thermal Free Energies -655.507676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0064 -0.7140 -1.4017 1.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7712 -89.3819 -91.4010 -5.3952 -5.5729 -0.9573

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