GENERAL INFO

Title: 000283509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H38
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: -707.699198818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0789 -0.0525 0.1070 0.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6898 -120.3917 -120.5340 -0.3246 -0.4228 -0.3451

JOB |

Energies

Energy Value Units
SCF Done: -707.699208811 Eh
Zero-point correction 0.520137 Eh
Thermal correction to Energy 0.545218 Eh
Thermal correction to Enthalpy 0.546162 Eh
Thermal correction to Gibbs Free Energy 0.461440 Eh
Sum of electronic and zero-point Energies -707.179071 Eh
Sum of electronic and thermal Energies -707.153991 Eh
Sum of electronic and thermal Enthalpies -707.153047 Eh
Sum of electronic and thermal Free Energies -707.237769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0783 -0.0506 -0.1085 0.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6970 -120.4010 -120.5117 0.3325 -0.4186 0.3464

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