GENERAL INFO

Title: 000074876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41816
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: -580.624333042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6326 0.6047 2.4323 3.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8287 -77.0438 -88.8639 -2.2774 -8.2664 -0.5781

JOB |

Energies

Energy Value Units
SCF Done: -580.624313011 Eh
Zero-point correction 0.271242 Eh
Thermal correction to Energy 0.287653 Eh
Thermal correction to Enthalpy 0.288598 Eh
Thermal correction to Gibbs Free Energy 0.227810 Eh
Sum of electronic and zero-point Energies -580.353071 Eh
Sum of electronic and thermal Energies -580.336660 Eh
Sum of electronic and thermal Enthalpies -580.335715 Eh
Sum of electronic and thermal Free Energies -580.396503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6004 0.7864 2.4149 3.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6150 -77.1935 -89.0360 -2.8225 -8.1576 -1.3784

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