GENERAL INFO

Title: 000101708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82508
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: -585.143265610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2752 -0.0615 0.2189 0.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2842 -94.1546 -93.2687 -0.4502 -0.7545 0.9393

JOB |

Energies

Energy Value Units
SCF Done: -585.143307664 Eh
Zero-point correction 0.349607 Eh
Thermal correction to Energy 0.365533 Eh
Thermal correction to Enthalpy 0.366477 Eh
Thermal correction to Gibbs Free Energy 0.307845 Eh
Sum of electronic and zero-point Energies -584.793701 Eh
Sum of electronic and thermal Energies -584.777775 Eh
Sum of electronic and thermal Enthalpies -584.776831 Eh
Sum of electronic and thermal Free Energies -584.835462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2700 0.0684 0.2227 0.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2517 -94.1614 -93.2742 -0.3431 0.8162 -0.9295

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