GENERAL INFO

Title: 000091104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59290
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: -585.105821304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1071 -0.4937 0.4152 0.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2391 -96.7626 -91.5361 -2.9078 1.3058 1.3145

JOB |

Energies

Energy Value Units
SCF Done: -585.105846539 Eh
Zero-point correction 0.347719 Eh
Thermal correction to Energy 0.364275 Eh
Thermal correction to Enthalpy 0.365220 Eh
Thermal correction to Gibbs Free Energy 0.305077 Eh
Sum of electronic and zero-point Energies -584.758127 Eh
Sum of electronic and thermal Energies -584.741571 Eh
Sum of electronic and thermal Enthalpies -584.740627 Eh
Sum of electronic and thermal Free Energies -584.800770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1131 0.4886 -0.4194 0.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1310 -96.9774 -91.4598 2.7491 -1.2356 1.3110

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