GENERAL INFO

Title: 000144908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20
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: -582.718127178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5824 -0.0166 0.0250 0.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7862 -95.6449 -86.6206 0.0686 -0.1656 -2.0177

JOB |

Energies

Energy Value Units
SCF Done: -582.718090331 Eh
Zero-point correction 0.302753 Eh
Thermal correction to Energy 0.319312 Eh
Thermal correction to Enthalpy 0.320256 Eh
Thermal correction to Gibbs Free Energy 0.256293 Eh
Sum of electronic and zero-point Energies -582.415337 Eh
Sum of electronic and thermal Energies -582.398779 Eh
Sum of electronic and thermal Enthalpies -582.397835 Eh
Sum of electronic and thermal Free Energies -582.461798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5825 -0.0048 -0.0318 0.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0558 -95.6342 -86.6302 0.0036 -0.2002 -2.0425

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