GENERAL INFO

Title: 000084819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54659
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: -585.177832113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -0.0084 0.0602 0.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6462 -89.8486 -97.8033 0.0085 -0.0004 0.1829

JOB |

Energies

Energy Value Units
SCF Done: -585.177830816 Eh
Zero-point correction 0.346345 Eh
Thermal correction to Energy 0.364008 Eh
Thermal correction to Enthalpy 0.364952 Eh
Thermal correction to Gibbs Free Energy 0.301676 Eh
Sum of electronic and zero-point Energies -584.831486 Eh
Sum of electronic and thermal Energies -584.813823 Eh
Sum of electronic and thermal Enthalpies -584.812878 Eh
Sum of electronic and thermal Free Energies -584.876155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 -0.0083 0.0602 0.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6461 -89.8489 -97.8040 0.0071 -0.0002 0.1671

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