GENERAL INFO

Title: 000141557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18
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: -505.493146423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7366 -0.2326 0.0579 0.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1920 -74.1715 -82.2044 -0.3958 -0.2036 -0.2350

JOB |

Energies

Energy Value Units
SCF Done: -505.493101129 Eh
Zero-point correction 0.272080 Eh
Thermal correction to Energy 0.284932 Eh
Thermal correction to Enthalpy 0.285876 Eh
Thermal correction to Gibbs Free Energy 0.234003 Eh
Sum of electronic and zero-point Energies -505.221021 Eh
Sum of electronic and thermal Energies -505.208170 Eh
Sum of electronic and thermal Enthalpies -505.207225 Eh
Sum of electronic and thermal Free Energies -505.259098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7216 -0.2757 -0.0590 0.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2709 -74.2342 -82.2048 0.6048 -0.2066 0.2003

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