GENERAL INFO

Title: 000287178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24
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: -699.289678262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4085 -0.0897 -0.0223 0.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2407 -108.4530 -106.6319 -1.8485 1.0941 3.4841

JOB |

Energies

Energy Value Units
SCF Done: -699.289691182 Eh
Zero-point correction 0.367419 Eh
Thermal correction to Energy 0.384807 Eh
Thermal correction to Enthalpy 0.385752 Eh
Thermal correction to Gibbs Free Energy 0.320313 Eh
Sum of electronic and zero-point Energies -698.922272 Eh
Sum of electronic and thermal Energies -698.904884 Eh
Sum of electronic and thermal Enthalpies -698.903940 Eh
Sum of electronic and thermal Free Energies -698.969378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4101 0.0830 -0.0165 0.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3755 -108.1550 -106.8857 -1.7678 -1.2461 -3.5287

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