GENERAL INFO

Title: 000026318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17056
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: -585.102298416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0363 -0.7455 0.0934 0.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4555 -93.7954 -93.6660 -1.7530 -1.7180 -0.5225

JOB |

Energies

Energy Value Units
SCF Done: -585.102269794 Eh
Zero-point correction 0.348843 Eh
Thermal correction to Energy 0.364784 Eh
Thermal correction to Enthalpy 0.365728 Eh
Thermal correction to Gibbs Free Energy 0.307035 Eh
Sum of electronic and zero-point Energies -584.753427 Eh
Sum of electronic and thermal Energies -584.737486 Eh
Sum of electronic and thermal Enthalpies -584.736542 Eh
Sum of electronic and thermal Free Energies -584.795235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0129 -0.7491 -0.0647 0.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3538 -93.9388 -93.7031 1.6768 -1.7682 0.5710

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