GENERAL INFO

Title: 000226410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22
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: -583.988147991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2235 -0.2256 -0.1183 0.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4816 -88.9593 -95.8827 -0.9185 -0.9034 -0.4187

JOB |

Energies

Energy Value Units
SCF Done: -583.988134063 Eh
Zero-point correction 0.325386 Eh
Thermal correction to Energy 0.340886 Eh
Thermal correction to Enthalpy 0.341830 Eh
Thermal correction to Gibbs Free Energy 0.284295 Eh
Sum of electronic and zero-point Energies -583.662748 Eh
Sum of electronic and thermal Energies -583.647248 Eh
Sum of electronic and thermal Enthalpies -583.646304 Eh
Sum of electronic and thermal Free Energies -583.703839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2178 -0.2319 -0.1164 0.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4771 -89.0230 -95.8793 -0.9442 -0.8579 -0.5297

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