GENERAL INFO

Title: 000091224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24
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: -585.137436746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3186 0.0881 0.3198 0.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1358 -93.3137 -93.7258 0.8044 1.0497 0.2224

JOB |

Energies

Energy Value Units
SCF Done: -585.137439880 Eh
Zero-point correction 0.349253 Eh
Thermal correction to Energy 0.365086 Eh
Thermal correction to Enthalpy 0.366030 Eh
Thermal correction to Gibbs Free Energy 0.308221 Eh
Sum of electronic and zero-point Energies -584.788187 Eh
Sum of electronic and thermal Energies -584.772354 Eh
Sum of electronic and thermal Enthalpies -584.771410 Eh
Sum of electronic and thermal Free Energies -584.829219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3198 -0.0782 0.3212 0.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1107 -93.3346 -93.7277 0.7641 -1.0760 -0.2172

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